N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(methylsulfanyl)propanamide

• ChemBase编号: 346836
• 分子式: C20H39N3O2S
• 平均质量: 385.60756
• 单一同位素质量: 385.2762985
• SMILES: N(C(=O)CCSC)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCSC)CC1CCCN1CC
• InChI: InChI=1S/C20H39N3O2S/c1-4-22-10-5-6-19(22)17-23(20(24)9-15-26-3)16-18-7-11-21(12-8-18)13-14-25-2/h18-19H,4-17H2,1-3H3
• InChIKey: BSYJUOWWGGJCSM-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}-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(methylsulfanyl)propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(methylthio)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.423026
• LogD (pH = 7.4): -1.0757787
• Log P: 1.7566555
• 摩尔折射率: 112.632 cm^3
• 极化性: 44.121834 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -0.85
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8