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

• ChemBase编号: 396697
• 分子式: C25H40FN3O2
• 平均质量: 433.6024032
• 单一同位素质量: 433.31045576
• SMILES: N(C(=O)CCc1ccc(F)cc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCc1ccc(cc1)F)CC1CCCN1CC
• InChI: InChI=1S/C25H40FN3O2/c1-3-28-14-4-5-24(28)20-29(19-22-12-15-27(16-13-22)17-18-31-2)25(30)11-8-21-6-9-23(26)10-7-21/h6-7,9-10,22,24H,3-5,8,11-20H2,1-2H3
• InChIKey: BDVXDWMFNZZISC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(4-fluorophenyl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(4-fluorophenyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0595589
• LogD (pH = 7.4): 0.28768831
• Log P: 3.1201227
• 摩尔折射率: 125.0901 cm^3
• 极化性: 48.463097 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: 3.91
• LOG S: -2.35
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9