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

• ChemBase编号: 627001
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: n1[nH]c(cc1CN1CC(C(=O)c2ccc(cc2)Cl)CCC1)C(C)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C19H24ClN3O/c1-13(2)18-10-17(21-22-18)12-23-9-3-4-15(11-23)19(24)14-5-7-16(20)8-6-14/h5-8,10,13,15H,3-4,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: OTHKIYSDVBLHIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7217767
• LogD (pH = 7.4): 3.8904748
• Log P: 3.9746568
• 摩尔折射率: 98.761 cm^3
• 极化性: 37.77839 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: 4.22
• LOG S: -4.04
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4