1-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 333351
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1(c(nnc1)CCC(=O)N1CCC(C(c2ccccc2)(c2ccccc2)O)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)CCc1nncn1C
• InChI: InChI=1S/C24H28N4O2/c1-27-18-25-26-22(27)12-13-23(29)28-16-14-21(15-17-28)24(30,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18,21,30H,12-17H2,1H3
• InChIKey: HLWPJRMUYUWOIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: {1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4-piperidinyl}(diphenyl)methanol

理论计算性质

JChem

• Acid pKa: 13.219019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7785859
• LogD (pH = 7.4): 1.7787571
• Log P: 1.77876
• 摩尔折射率: 118.6036 cm^3
• 极化性: 44.873108 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.31
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6