3-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase编号: 423301
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(c1c(nccc1)O)N1CCC(c2n(ccn2)Cc2ccncc2)CC1
• Canonical SMILES: Oc1ncccc1C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H21N5O2/c26-19-17(2-1-7-23-19)20(27)24-11-5-16(6-12-24)18-22-10-13-25(18)14-15-3-8-21-9-4-15/h1-4,7-10,13,16H,5-6,11-12,14H2,(H,23,26)
• InChIKey: FJGCHKLMDRXTTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-ol
• IUPAC传统名: 3-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-ol
• 别名: 3-({4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridin-2-ol

理论计算性质

JChem

• Acid pKa: 10.018107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0695214
• LogD (pH = 7.4): 1.9649135
• Log P: 1.9992317
• 摩尔折射率: 101.6114 cm^3
• 极化性: 38.22692 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.93
• LOG S: -1.06
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4