3-(4-chloro-2-methylbenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine

• ChemBase编号: 417255
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2n[nH]cc2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C17H20ClN3O/c1-12-9-14(18)4-5-16(12)17(22)13-3-2-8-21(10-13)11-15-6-7-19-20-15/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,19,20)
• InChIKey: FWMKUBULHSALGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.189095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1268873
• LogD (pH = 7.4): 3.3127706
• Log P: 3.4010217
• 摩尔折射率: 89.6569 cm^3
• 极化性: 34.101154 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.33
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4