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

• ChemBase编号: 620092
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c(ncc1)C1CCN(c2cc(C(=O)N)ccn2)CC1)Cc1ccncc1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H22N6O/c21-19(27)17-3-8-23-18(13-17)25-10-4-16(5-11-25)20-24-9-12-26(20)14-15-1-6-22-7-2-15/h1-3,6-9,12-13,16H,4-5,10-11,14H2,(H2,21,27)
• InChIKey: YHYOIPQQIQMMPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.856325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.030090306
• LogD (pH = 7.4): 1.1792179
• Log P: 1.3134887
• 摩尔折射率: 104.2657 cm^3
• 极化性: 38.671715 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: 0.36
• LOG S: -0.85
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5