3-(4-chloro-2-methylbenzoyl)-1-(cyclopent-1-ene-1-carbonyl)piperidine

• ChemBase编号: 355384
• 分子式: C19H22ClNO2
• 平均质量: 331.83648
• 单一同位素质量: 331.13390663
• SMILES: N1(C(=O)C2=CCCC2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C19H22ClNO2/c1-13-11-16(20)8-9-17(13)18(22)15-7-4-10-21(12-15)19(23)14-5-2-3-6-14/h5,8-9,11,15H,2-4,6-7,10,12H2,1H3
• InChIKey: ZXUNYVHRRSUEDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-(cyclopent-1-ene-1-carbonyl)piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-(cyclopent-1-ene-1-carbonyl)piperidine
• 别名: (4-chloro-2-methylphenyl)[1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.452488
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0371065
• LogD (pH = 7.4): 4.0371084
• Log P: 4.0371084
• 摩尔折射率: 93.6274 cm^3
• 极化性: 35.62169 Å^3
• 极化表面积: 37.38 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: 4.59
• LOG S: -4.71
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3