N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(methylsulfanyl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 532262
• 分子式: C21H33N3OS
• 平均质量: 375.57122
• 单一同位素质量: 375.23443369
• SMILES: N1(CC(CN(C(=O)CSC)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: CSCC(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C21H33N3OS/c1-26-17-21(25)24(14-18-7-5-11-22-13-18)16-19-8-6-12-23(15-19)20-9-3-2-4-10-20/h5,7,11,13,19-20H,2-4,6,8-10,12,14-17H2,1H3
• InChIKey: DGERNGKLDMXURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(methylsulfanyl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(methylsulfanyl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-2-(methylthio)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.66081494
• LogD (pH = 7.4): 0.29807216
• Log P: 2.8656733
• 摩尔折射率: 110.3797 cm^3
• 极化性: 43.23774 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: 2.75
• LOG S: -3.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6