N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 612560
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: C(=O)(N(Cc1ccncc1)CCc1ccc(Cl)cc1)C1CNCC1
• Canonical SMILES: Clc1ccc(cc1)CCN(C(=O)C1CNCC1)Cc1ccncc1
• InChI: InChI=1S/C19H22ClN3O/c20-18-3-1-15(2-4-18)8-12-23(14-16-5-9-21-10-6-16)19(24)17-7-11-22-13-17/h1-6,9-10,17,22H,7-8,11-14H2
• InChIKey: LDSSXQJCLAVNKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9881678
• LogD (pH = 7.4): -0.5107241
• Log P: 2.3559601
• 摩尔折射率: 96.564 cm^3
• 极化性: 37.617386 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.26
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6