N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(methylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 536563
• 分子式: C19H34N2O2S
• 平均质量: 354.55046
• 单一同位素质量: 354.23409934
• SMILES: N(C(=O)CSC)(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CSCC(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H34N2O2S/c1-24-15-19(22)21(14-18-7-4-12-23-18)13-16-8-10-20(11-9-16)17-5-2-3-6-17/h16-18H,2-15H2,1H3
• InChIKey: AYSXUZZEUGPHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(methylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(methylsulfanyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-(methylthio)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1632268
• LogD (pH = 7.4): -0.20924279
• Log P: 2.2913363
• 摩尔折射率: 101.6765 cm^3
• 极化性: 40.026737 Å^3
• 极化表面积: 32.78 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: 2.94
• LOG S: -2.82
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6