N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-(methylsulfanyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 344108
• 分子式: C25H33N3OS
• 平均质量: 423.61402
• 单一同位素质量: 423.23443369
• SMILES: N(C(=O)c1ccc(SC)cc1)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H33N3OS/c1-30-24-10-8-22(9-11-24)25(29)28(19-21-5-4-14-26-17-21)18-20-12-15-27(16-13-20)23-6-2-3-7-23/h4-5,8-11,14,17,20,23H,2-3,6-7,12-13,15-16,18-19H2,1H3
• InChIKey: WKTUWKGYZOQUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-(methylsulfanyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-(methylsulfanyl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-4-(methylthio)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7215381
• LogD (pH = 7.4): 1.7467766
• Log P: 4.248365
• 摩尔折射率: 126.8267 cm^3
• 极化性: 48.920776 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.66
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6