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

• ChemBase编号: 412335
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H26ClN3O2/c1-13-11-17(22)6-7-18(13)21(27)16-5-4-10-25(12-16)20(26)9-8-19-14(2)23-24-15(19)3/h6-7,11,16H,4-5,8-10,12H2,1-3H3,(H,23,24)
• InChIKey: OTXFXAADJOHDRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.171287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4283843
• LogD (pH = 7.4): 3.4317677
• Log P: 3.431811
• 摩尔折射率: 108.9018 cm^3
• 极化性: 41.003387 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.51
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5