3-(4-chlorobenzoyl)-1-(1,4-dithiepan-6-yl)piperidine

• ChemBase编号: 599455
• 分子式: C17H22ClNOS2
• 平均质量: 355.94568
• 单一同位素质量: 355.08313401
• SMILES: N1(CC(C(=O)c2ccc(cc2)Cl)CCC1)C1CSCCSC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C17H22ClNOS2/c18-15-5-3-13(4-6-15)17(20)14-2-1-7-19(10-14)16-11-21-8-9-22-12-16/h3-6,14,16H,1-2,7-12H2
• InChIKey: JSRRAJJERLSJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-(1,4-dithiepan-6-yl)piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-(1,4-dithiepan-6-yl)piperidine
• 别名: (4-chlorophenyl)[1-(1,4-dithiepan-6-yl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.451477
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.89965814
• LogD (pH = 7.4): 2.659005
• Log P: 3.7310808
• 摩尔折射率: 99.1973 cm^3
• 极化性: 38.695145 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: 4.18
• LOG S: -4.06
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3