N-cyclopropyl-1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 441250
• 分子式: C22H33N3OS
• 平均质量: 387.58192
• 单一同位素质量: 387.23443369
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(SC)ccc3)CC2)CCC1)NC1CC1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C22H33N3OS/c1-27-21-6-2-4-17(14-21)15-24-12-9-20(10-13-24)25-11-3-5-18(16-25)22(26)23-19-7-8-19/h2,4,6,14,18-20H,3,5,7-13,15-16H2,1H3,(H,23,26)
• InChIKey: ZFFPVENEISACNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[3-(methylthio)benzyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.884838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0556855
• LogD (pH = 7.4): -0.018081332
• Log P: 2.6809819
• 摩尔折射率: 114.9687 cm^3
• 极化性: 44.920334 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.2
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5