1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 319761
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H24ClN3O2/c1-13-9-17(21)6-7-18(13)20(26)16-5-4-8-23(11-16)19(25)12-24-15(3)10-14(2)22-24/h6-7,9-10,16H,4-5,8,11-12H2,1-3H3
• InChIKey: IIGVGRXBOQVHCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: (4-chloro-2-methylphenyl){1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.456032
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.948636
• LogD (pH = 7.4): 2.9511216
• Log P: 2.9511535
• 摩尔折射率: 114.2938 cm^3
• 极化性: 39.16699 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.02
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4