{1-[1-(4-chlorobenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}(phenyl)methanol

• ChemBase编号: 503734
• 分子式: C21H21ClN4O2
• 平均质量: 396.87004
• 单一同位素质量: 396.13530361
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2ccc(cc2)Cl)CC1)C(c1ccccc1)O
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCC(CC1)n1nnc(c1)C(c1ccccc1)O
• InChI: InChI=1S/C21H21ClN4O2/c22-17-8-6-16(7-9-17)21(28)25-12-10-18(11-13-25)26-14-19(23-24-26)20(27)15-4-2-1-3-5-15/h1-9,14,18,20,27H,10-13H2
• InChIKey: ZIDIKNYNRALWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-chlorobenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}(phenyl)methanol
• IUPAC传统名: {1-[1-(4-chlorobenzoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}(phenyl)methanol
• 别名: {1-[1-(4-chlorobenzoyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.826899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9827003
• LogD (pH = 7.4): 2.9826994
• Log P: 2.982701
• 摩尔折射率: 119.1676 cm^3
• 极化性: 41.09524 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.05
• LOG S: -2.99
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4