3-(4-chloro-2-methylbenzoyl)-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine

• ChemBase编号: 578509
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: n1[nH]c(cc1CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1)C(C)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C20H26ClN3O/c1-13(2)19-10-17(22-23-19)12-24-8-4-5-15(11-24)20(25)18-7-6-16(21)9-14(18)3/h6-7,9-10,13,15H,4-5,8,11-12H2,1-3H3,(H,22,23)
• InChIKey: GXBJBEBSBIMMHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidine
• 别名: (4-chloro-2-methylphenyl){1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.182899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2497635
• LogD (pH = 7.4): 4.4065914
• Log P: 4.488078
• 摩尔折射率: 103.8022 cm^3
• 极化性: 39.543453 Å^3
• 极化表面积: 48.99 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: 4.72
• LOG S: -4.95
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4