3-(4-chloro-2-methylbenzoyl)-1-(1,4-dithiepan-6-yl)piperidine

• ChemBase编号: 451723
• 分子式: C18H24ClNOS2
• 平均质量: 369.97226
• 单一同位素质量: 369.09878407
• SMILES: N1(CC(C(=O)c2c(cc(cc2)Cl)C)CCC1)C1CSCCSC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C18H24ClNOS2/c1-13-9-15(19)4-5-17(13)18(21)14-3-2-6-20(10-14)16-11-22-7-8-23-12-16/h4-5,9,14,16H,2-3,6-8,10-12H2,1H3
• InChIKey: YPPCCECSRNXMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-(1,4-dithiepan-6-yl)piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-(1,4-dithiepan-6-yl)piperidine
• 别名: (4-chloro-2-methylphenyl)[1-(1,4-dithiepan-6-yl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.556826
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4355158
• LogD (pH = 7.4): 3.1982408
• Log P: 4.244502
• 摩尔折射率: 104.2385 cm^3
• 极化性: 40.46035 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: 4.67
• LOG S: -4.52
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3