1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 612150
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C20H28N4O2/c1-15-21-19(23-22-15)9-10-20(26)24-13-11-17(12-14-24)18(25)8-7-16-5-3-2-4-6-16/h2-6,17-18,25H,7-14H2,1H3,(H,21,22,23)
• InChIKey: YBMPHAZKSHRPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-piperidinyl}-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0819995
• LogD (pH = 7.4): 2.0750232
• Log P: 2.082795
• 摩尔折射率: 102.6746 cm^3
• 极化性: 38.892986 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.58
• LOG S: -3.15
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7