5-butyl-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 763993
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)c1ncc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(nc1)C(=O)N(C(CO)CC)Cc1ccccn1
• InChI: InChI=1S/C20H27N3O2/c1-3-5-8-16-10-11-19(22-13-16)20(25)23(18(4-2)15-24)14-17-9-6-7-12-21-17/h6-7,9-13,18,24H,3-5,8,14-15H2,1-2H3
• InChIKey: WPJBLRWVWWKXLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 5-butyl-N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• 别名: 5-butyl-N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.106118
• LogD (pH = 7.4): 3.1235838
• Log P: 3.1238115
• 摩尔折射率: 98.4137 cm^3
• 极化性: 38.07544 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.66
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 9