N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-(methylsulfanyl)-N-[2-(piperidin-1-yl)ethyl]acetamide

• ChemBase编号: 397584
• 分子式: C21H39N3OS
• 平均质量: 381.61886
• 单一同位素质量: 381.28138388
• SMILES: N1(CC(CN(C(=O)CSC)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: CSCC(=O)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C21H39N3OS/c1-26-18-21(25)24(15-14-22-11-5-2-6-12-22)17-19-8-7-13-23(16-19)20-9-3-4-10-20/h19-20H,2-18H2,1H3
• InChIKey: KLKIRGZTNMMSMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-(methylsulfanyl)-N-[2-(piperidin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-(methylsulfanyl)-N-[2-(piperidin-1-yl)ethyl]acetamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-2-(methylthio)-N-[2-(1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.182252
• LogD (pH = 7.4): -0.35365006
• Log P: 2.7833145
• 摩尔折射率: 113.4841 cm^3
• 极化性: 44.55227 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -2.21
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7