5-chloro-2-fluoro-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 769331
• 分子式: C19H20ClFN2O
• 平均质量: 346.8263032
• 单一同位素质量: 346.12481917
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)c(ccc(c1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N(CC1CCN(C1)c1ccccc1)C)F
• InChI: InChI=1S/C19H20ClFN2O/c1-22(19(24)17-11-15(20)7-8-18(17)21)12-14-9-10-23(13-14)16-5-3-2-4-6-16/h2-8,11,14H,9-10,12-13H2,1H3
• InChIKey: RLGKKANKVIHRKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-fluoro-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 5-chloro-2-fluoro-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• 别名: 5-chloro-2-fluoro-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8419864
• LogD (pH = 7.4): 3.9912226
• Log P: 3.9935
• 摩尔折射率: 96.0188 cm^3
• 极化性: 35.749344 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.97
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4