(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol

• ChemBase编号: 845753
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(cncc1)c1ccc(CN2CCC(C(c3ncccc3)O)CC2)cc1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H24N4O/c26-21(20-3-1-2-10-23-20)18-8-12-24(13-9-18)15-17-4-6-19(7-5-17)25-14-11-22-16-25/h1-7,10-11,14,16,18,21,26H,8-9,12-13,15H2
• InChIKey: XGCDCPLSNAGBBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• IUPAC传统名: (1-{[4-(imidazol-1-yl)phenyl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• 别名: {1-[4-(1H-imidazol-1-yl)benzyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.552059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2442602
• LogD (pH = 7.4): 0.91664505
• Log P: 2.2566962
• 摩尔折射率: 112.7702 cm^3
• 极化性: 40.432888 Å^3
• 极化表面积: 54.18 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: 1.52
• LOG S: -0.73
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5