3-(4-chloro-2-methylbenzoyl)-1-[3-(1H-pyrazol-1-yl)propyl]piperidine

• ChemBase编号: 534654
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(CCCn2nccc2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C19H24ClN3O/c1-15-13-17(20)6-7-18(15)19(24)16-5-2-9-22(14-16)10-4-12-23-11-3-8-21-23/h3,6-8,11,13,16H,2,4-5,9-10,12,14H2,1H3
• InChIKey: URKBFPYXDLNGIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.56152
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5266527
• LogD (pH = 7.4): 2.219344
• Log P: 3.5804334
• 摩尔折射率: 109.7369 cm^3
• 极化性: 37.704662 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.99
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6