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

• ChemBase编号: 702818
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: C(=O)(N(Cc1cnccc1)Cc1ccc(cc1)O)c1cc(nc(c1)C)C
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)c1cc(C)nc(c1)C)Cc1cccnc1
• InChI: InChI=1S/C21H21N3O2/c1-15-10-19(11-16(2)23-15)21(26)24(14-18-4-3-9-22-12-18)13-17-5-7-20(25)8-6-17/h3-12,25H,13-14H2,1-2H3
• InChIKey: GMMLDMZZLZQORI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.488856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.101391
• LogD (pH = 7.4): 2.2385385
• Log P: 2.2440147
• 摩尔折射率: 101.0051 cm^3
• 极化性: 38.362564 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.02
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5