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

• ChemBase编号: 536682
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(nnc1)CCC(=O)N1CCC(C(Cc2ccccc2)O)CC1)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CCc1nncn1C)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-22-14-20-21-18(22)7-8-19(25)23-11-9-16(10-12-23)17(24)13-15-5-3-2-4-6-15/h2-6,14,16-17,24H,7-13H2,1H3
• InChIKey: RVOWNHBKTRJGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-2-phenylethyl)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}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55772495
• LogD (pH = 7.4): 0.55789673
• Log P: 0.55789894
• 摩尔折射率: 98.6554 cm^3
• 极化性: 37.059647 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: 0.93
• LOG S: -2.49
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6