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

• ChemBase编号: 672247
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c(ncc1)C1CCN(c2cc(C(=O)NC)ccn2)CC1)Cc1cnccc1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H24N6O/c1-22-21(28)18-4-8-24-19(13-18)26-10-5-17(6-11-26)20-25-9-12-27(20)15-16-3-2-7-23-14-16/h2-4,7-9,12-14,17H,5-6,10-11,15H2,1H3,(H,22,28)
• InChIKey: ACQXMWWHIBCPLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.220804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3607164
• LogD (pH = 7.4): 1.4055247
• Log P: 1.5371648
• 摩尔折射率: 109.1624 cm^3
• 极化性: 40.512497 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: -1.68
• LOG S: -0.52
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5