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

• ChemBase编号: 580837
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(nnc1)CCC(=O)N1CCC(CC1)C(CCc1ccccc1)O)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CCc1nncn1C)CCc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-23-15-21-22-19(23)9-10-20(26)24-13-11-17(12-14-24)18(25)8-7-16-5-3-2-4-6-16/h2-6,15,17-18,25H,7-14H2,1H3
• InChIKey: WXLWSXRGYFLTJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.935225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0022936
• LogD (pH = 7.4): 1.0024654
• Log P: 1.0024676
• 摩尔折射率: 103.2564 cm^3
• 极化性: 38.900543 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.04
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7