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

• ChemBase ID: 511097
• Molecular Formular: C22H27N5O3S
• Molecular Mass: 441.54648
• Monoisotopic Mass: 441.18346075
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(Oc2cc(CN(Cc3nonc3C)C)ccc2)CC1
• Canonical SMILES: CN(Cc1nonc1C)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C22H27N5O3S/c1-15-20(25-30-24-15)13-26(3)12-17-5-4-6-19(11-17)29-18-7-9-27(10-8-18)22(28)21-14-31-16(2)23-21/h4-6,11,14,18H,7-10,12-13H2,1-3H3
• InChIKey: KGPSJQGPZOISQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.578694
• LogD (pH = 7.4): 1.5142024
• Log P: 1.5587145
• Molar Refractivity: 119.7863 cm^3
• Polarizability: 45.03127 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.44
• LOG S: -3.24
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 7