3-(4-chloro-2-methylbenzoyl)-1-cyclobutylpiperidine

• ChemBase编号: 659971
• 分子式: C17H22ClNO
• 平均质量: 291.81568
• 单一同位素质量: 291.13899201
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(C2CCC2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C1CCC1
• InChI: InChI=1S/C17H22ClNO/c1-12-10-14(18)7-8-16(12)17(20)13-4-3-9-19(11-13)15-5-2-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3
• InChIKey: CVYWQMRDUUMZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-cyclobutylpiperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-cyclobutylpiperidine
• 别名: (4-chloro-2-methylphenyl)(1-cyclobutyl-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.55767
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3019193
• LogD (pH = 7.4): 3.047905
• Log P: 4.201026
• 摩尔折射率: 83.6913 cm^3
• 极化性: 32.494267 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.38
• LOG S: -3.65
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3