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

• ChemBase编号: 662153
• 分子式: C17H22ClNOS2
• 平均质量: 355.94568
• 单一同位素质量: 355.08313401
• SMILES: N1(CC(C(=O)c2cc(Cl)ccc2)CCC1)C1CSCCSC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C17H22ClNOS2/c18-15-5-1-3-13(9-15)17(20)14-4-2-6-19(10-14)16-11-21-7-8-22-12-16/h1,3,5,9,14,16H,2,4,6-8,10-12H2
• InChIKey: HDGUXJXBVCANMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.344582
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9176594
• LogD (pH = 7.4): 2.6797554
• Log P: 3.7310808
• 摩尔折射率: 99.1973 cm^3
• 极化性: 38.69266 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: -4.07
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3