N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(methylsulfanyl)acetamide

• ChemBase编号: 702170
• 分子式: C19H37N3O2S
• 平均质量: 371.58098
• 单一同位素质量: 371.26064844
• SMILES: N(C(=O)CSC)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: CSCC(=O)N(CC1CCCN1CC)CC1CCN(CC1)CCOC
• InChI: InChI=1S/C19H37N3O2S/c1-4-21-9-5-6-18(21)15-22(19(23)16-25-3)14-17-7-10-20(11-8-17)12-13-24-2/h17-18H,4-16H2,1-3H3
• InChIKey: RTSUTSFXTZOUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(methylsulfanyl)acetamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(methylthio)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.6285286
• LogD (pH = 7.4): -1.2050235
• Log P: 1.3120868
• 摩尔折射率: 108.031 cm^3
• 极化性: 42.282524 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -0.42
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7