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

• ChemBase ID: 348148
• Molecular Formular: C28H30N4O3S
• Molecular Mass: 502.6278
• Monoisotopic Mass: 502.20386184
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(Oc2cc(CN(Cc3oc(nn3)c3ccccc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C28H30N4O3S/c1-20-13-16-36-26(20)28(33)32-14-11-23(12-15-32)34-24-10-6-7-21(17-24)18-31(2)19-25-29-30-27(35-25)22-8-4-3-5-9-22/h3-10,13,16-17,23H,11-12,14-15,18-19H2,1-2H3
• InChIKey: UVDOLWWMYIFMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6758077
• LogD (pH = 7.4): 3.9742782
• Log P: 4.0949984
• Molar Refractivity: 153.3546 cm^3
• Polarizability: 54.364563 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.42
• LOG S: -5.64
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 8