[(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase ID: 345051
• Molecular Formular: C30H38N4O4
• Molecular Mass: 518.64712
• Monoisotopic Mass: 518.28930572
• SMILES: n1c(oc(n1)CN(Cc1cc(OC2CCN(C(=O)C3CC(OCC3)(C)C)CC2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C30H38N4O4/c1-30(2)19-24(14-17-36-30)29(35)34-15-12-25(13-16-34)37-26-11-7-8-22(18-26)20-33(3)21-27-31-32-28(38-27)23-9-5-4-6-10-23/h4-11,18,24-25H,12-17,19-21H2,1-3H3
• InChIKey: FVVMOKBJACGCMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC Traditional name: [(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• Synonyms: 1-[3-({1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5134857
• LogD (pH = 7.4): 2.8119586
• Log P: 2.9326787
• Molar Refractivity: 158.5607 cm^3
• Polarizability: 57.41668 Å^3
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.0
• LOG S: -4.89
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 8