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

• ChemBase编号: 665123
• 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)Cc1ccncc1
• Canonical SMILES: CC(c1cccc(n1)N1CCC(CC1)c1nccn1Cc1ccncc1)O
• InChI: InChI=1S/C21H25N5O/c1-16(27)19-3-2-4-20(24-19)25-12-7-18(8-13-25)21-23-11-14-26(21)15-17-5-9-22-10-6-17/h2-6,9-11,14,16,18,27H,7-8,12-13,15H2,1H3
• InChIKey: MIPNYTPJMZPQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-2-yl)ethan-1-ol
• IUPAC传统名: 1-(6-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridin-2-yl)ethanol
• 别名: 1-(6-{4-[1-(4-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): 0.55252844
• LogD (pH = 7.4): 2.196995
• Log P: 2.3457348
• 摩尔折射率: 105.9749 cm^3
• 极化性: 40.129654 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