[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase编号: 561959
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c([nH]cc1)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H20N4O/c20-15(13-3-1-2-6-16-13)12-4-9-19(10-5-12)11-14-17-7-8-18-14/h1-3,6-8,12,15,20H,4-5,9-11H2,(H,17,18)
• InChIKey: YSKSYCQTMXPYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-imidazol-2-ylmethyl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC传统名: [1-(1H-imidazol-2-ylmethyl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: [1-(1H-imidazol-2-ylmethyl)piperidin-4-yl](pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 12.57062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.80209154
• LogD (pH = 7.4): 0.3426103
• Log P: 0.4482282
• 摩尔折射率: 77.1036 cm^3
• 极化性: 30.138706 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: 0.56
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4