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

• ChemBase编号: 479979
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(c1ncccc1O)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H21N5O2/c26-17-4-1-7-22-18(17)20(27)25-11-2-3-16(14-25)19-23-10-12-24(19)13-15-5-8-21-9-6-15/h1,4-10,12,16,26H,2-3,11,13-14H2
• InChIKey: QWLVFCIQFDWBTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5858426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0211983
• LogD (pH = 7.4): 1.6569747
• Log P: 1.7336185
• 摩尔折射率: 100.7719 cm^3
• 极化性: 38.228935 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: 0.68
• LOG S: -1.13
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4