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

• ChemBase编号: 412236
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2cc(C(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H22N6O/c21-19(27)16-5-8-23-18(12-16)25-10-1-2-17(14-25)20-24-9-11-26(20)13-15-3-6-22-7-4-15/h3-9,11-12,17H,1-2,10,13-14H2,(H2,21,27)
• InChIKey: BCAQNXDMDPQODF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.855576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21560176
• LogD (pH = 7.4): 1.3591609
• Log P: 1.4693961
• 摩尔折射率: 104.1117 cm^3
• 极化性: 38.671307 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: 0.39
• LOG S: -0.88
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5