N-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 688390
• 分子式: C22H22ClN3O
• 平均质量: 379.88258
• 单一同位素质量: 379.14514002
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(Cc1cnccc1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN(C(=O)c1cc(C)nc(c1)C)Cc1cccnc1
• InChI: InChI=1S/C22H22ClN3O/c1-16-12-20(13-17(2)25-16)22(27)26(15-19-4-3-10-24-14-19)11-9-18-5-7-21(23)8-6-18/h3-8,10,12-14H,9,11,15H2,1-2H3
• InChIKey: YELFXKDHPHPWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.296346
• LogD (pH = 7.4): 3.4382942
• Log P: 3.440286
• 摩尔折射率: 108.584 cm^3
• 极化性: 41.46261 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 3.2
• LOG S: -3.4
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6