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

• ChemBase编号: 754407
• 分子式: C23H36ClN3O2
• 平均质量: 422.00384
• 单一同位素质量: 421.24960509
• SMILES: N(C(=O)c1ccc(cc1)Cl)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccc(cc1)Cl)CC1CCCN1CC
• InChI: InChI=1S/C23H36ClN3O2/c1-3-26-12-4-5-22(26)18-27(23(28)20-6-8-21(24)9-7-20)17-19-10-13-25(14-11-19)15-16-29-2/h6-9,19,22H,3-5,10-18H2,1-2H3
• InChIKey: QJTZZIJFJZKXIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.911315
• LogD (pH = 7.4): 0.48197588
• Log P: 3.1567314
• 摩尔折射率: 121.0261 cm^3
• 极化性: 46.779224 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -1.56
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7