3-(4-chloro-2-methylbenzoyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 542599
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: n1(ncc(c1)CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1)C(C)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H26ClN3O/c1-14(2)24-12-16(10-22-24)11-23-8-4-5-17(13-23)20(25)19-7-6-18(21)9-15(19)3/h6-7,9-10,12,14,17H,4-5,8,11,13H2,1-3H3
• InChIKey: LKTGMNSHNJYQIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-[(1-isopropylpyrazol-4-yl)methyl]piperidine
• 别名: (4-chloro-2-methylphenyl){1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.556879
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2555127
• LogD (pH = 7.4): 3.8798666
• Log P: 4.216609
• 摩尔折射率: 114.5625 cm^3
• 极化性: 39.541447 Å^3
• 极化表面积: 38.13 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: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.27
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4