1-(6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-2-yl)ethan-1-ol

• ChemBase编号: 472616
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c(ncc1)C1CCN(c2nc(C(O)C)ccc2)CC1)Cc1cnccc1
• Canonical SMILES: CC(c1cccc(n1)N1CCC(CC1)c1nccn1Cc1cccnc1)O
• InChI: InChI=1S/C21H25N5O/c1-16(27)19-5-2-6-20(24-19)25-11-7-18(8-12-25)21-23-10-13-26(21)15-17-4-3-9-22-14-17/h2-6,9-10,13-14,16,18,27H,7-8,11-12,15H2,1H3
• InChIKey: NNVOMVKTMLWVSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-2-yl)ethan-1-ol
• IUPAC传统名: 1-(6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridin-2-yl)ethanol
• 别名: 1-(6-{4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-pyridinyl)ethanol

理论计算性质

JChem

• Acid pKa: 14.158146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6545148
• LogD (pH = 7.4): 2.1995528
• Log P: 2.3457348
• 摩尔折射率: 105.9749 cm^3
• 极化性: 40.13129 Å^3
• 极化表面积: 67.07 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: 0.43
• LOG S: -0.92
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5