3-(2-fluorophenyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

• ChemBase编号: 700870
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: N1(CC(CN(C(=O)CCc2c(F)cccc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CCc1ccccc1F
• InChI: InChI=1S/C21H25FN2O/c1-23(21(25)12-11-18-7-5-6-10-20(18)22)15-17-13-14-24(16-17)19-8-3-2-4-9-19/h2-10,17H,11-16H2,1H3
• InChIKey: NFYADNUJLJCYSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• 别名: 3-(2-fluorophenyl)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6626713
• LogD (pH = 7.4): 3.811912
• Log P: 3.8141894
• 摩尔折射率: 99.8664 cm^3
• 极化性: 37.764156 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.54
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6