3-(4-chlorobenzoyl)-1-(thian-4-yl)piperidine

• ChemBase编号: 588865
• 分子式: C17H22ClNOS
• 平均质量: 323.88068
• 单一同位素质量: 323.11106301
• SMILES: N1(CC(C(=O)c2ccc(cc2)Cl)CCC1)C1CCSCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C17H22ClNOS/c18-15-5-3-13(4-6-15)17(20)14-2-1-9-19(12-14)16-7-10-21-11-8-16/h3-6,14,16H,1-2,7-12H2
• InChIKey: DXZUGEBKHROFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-(thian-4-yl)piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-(thian-4-yl)piperidine
• 别名: (4-chlorophenyl)[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]methanone

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.452307
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.44122377
• LogD (pH = 7.4): 2.0454779
• Log P: 3.6301315
• 摩尔折射率: 91.291 cm^3
• 极化性: 35.63183 Å^3
• 极化表面积: 20.31 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.73
• 极化表面积: 20.31 Å^2