1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 649067
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H24ClN3O2/c1-13-14(2)21-23(15(13)3)12-18(24)22-10-8-19(25,9-11-22)16-4-6-17(20)7-5-16/h4-7,25H,8-12H2,1-3H3
• InChIKey: NRAZZXNKPDXAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 4-(4-chlorophenyl)-1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.963155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9319496
• LogD (pH = 7.4): 1.9341692
• Log P: 1.9341977
• 摩尔折射率: 110.4753 cm^3
• 极化性: 37.88244 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.45
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3