3-(4-chlorobenzoyl)-1-(cyclohex-1-ene-1-carbonyl)piperidine

• ChemBase编号: 573708
• 分子式: C19H22ClNO2
• 平均质量: 331.83648
• 单一同位素质量: 331.13390663
• SMILES: N1(C(=O)C2=CCCCC2)CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C19H22ClNO2/c20-17-10-8-14(9-11-17)18(22)16-7-4-12-21(13-16)19(23)15-5-2-1-3-6-15/h5,8-11,16H,1-4,6-7,12-13H2
• InChIKey: DXOFPPWEPPKYAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-(cyclohex-1-ene-1-carbonyl)piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-(cyclohex-1-ene-1-carbonyl)piperidine
• 别名: (4-chlorophenyl)[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.347137
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9682534
• LogD (pH = 7.4): 3.9682555
• Log P: 3.9682555
• 摩尔折射率: 93.1872 cm^3
• 极化性: 35.69726 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: 4.65
• LOG S: -4.42
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3