4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-fluoro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 499696
• 分子式: C23H35ClFN3O2
• 平均质量: 439.9943032
• 单一同位素质量: 439.24018328
• SMILES: N(C(=O)c1cc(c(cc1)Cl)F)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccc(c(c1)F)Cl)CC1CCCN1CC
• InChI: InChI=1S/C23H35ClFN3O2/c1-3-27-10-4-5-20(27)17-28(23(29)19-6-7-21(24)22(25)15-19)16-18-8-11-26(12-9-18)13-14-30-2/h6-7,15,18,20H,3-5,8-14,16-17H2,1-2H3
• InChIKey: KJPCMBRXIACCQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-fluoro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: 4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-fluoro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}benzamide
• 别名: 4-chloro-N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-fluoro-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): -2.725859
• LogD (pH = 7.4): 0.67978376
• Log P: 3.2994332
• 摩尔折射率: 121.2425 cm^3
• 极化性: 46.483425 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: 3.96
• LOG S: -2.3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7