N-methyl-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 549937
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2c(C(=O)NC)cccn2)CCC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H24N6O/c1-22-21(28)18-5-2-8-24-20(18)26-12-3-4-17(15-26)19-25-11-13-27(19)14-16-6-9-23-10-7-16/h2,5-11,13,17H,3-4,12,14-15H2,1H3,(H,22,28)
• InChIKey: UKBGJIOCUPMUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: N-methyl-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.110352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36095628
• LogD (pH = 7.4): 1.5815569
• Log P: 1.6930722
• 摩尔折射率: 109.0084 cm^3
• 极化性: 40.511967 Å^3
• 极化表面积: 75.94 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: 0.38
• LOG S: -0.97
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5