N-ethyl-6-(3-hydroxypiperidin-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 435130
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CC(O)CCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCCC(C1)O)Cc1nccn1C
• InChI: InChI=1S/C18H25N5O2/c1-3-22(13-17-19-8-10-21(17)2)18(25)14-6-7-16(20-11-14)23-9-4-5-15(24)12-23/h6-8,10-11,15,24H,3-5,9,12-13H2,1-2H3
• InChIKey: WNNBKOCQIFEXMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(3-hydroxypiperidin-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-(3-hydroxypiperidin-1-yl)-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-6-(3-hydroxy-1-piperidinyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.869829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16016479
• LogD (pH = 7.4): 0.7723733
• Log P: 0.7911833
• 摩尔折射率: 97.5582 cm^3
• 极化性: 36.213036 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -4.26
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4