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

• ChemBase编号: 487462
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2c(C(=O)N)cccn2)CCC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H22N6O/c21-18(27)17-6-2-8-23-20(17)25-10-3-5-16(14-25)19-24-9-11-26(19)13-15-4-1-7-22-12-15/h1-2,4,6-9,11-12,16H,3,5,10,13-14H2,(H2,21,27)
• InChIKey: CXEGRXNHNLHRET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.746942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2361495
• LogD (pH = 7.4): 1.3603653
• Log P: 1.4693961
• 摩尔折射率: 104.1117 cm^3
• 极化性: 38.674435 Å^3
• 极化表面积: 89.93 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: 0.27
• LOG S: -2.08
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5