1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 584241
• 分子式: C20H21ClN2O2S
• 平均质量: 388.91094
• 单一同位素质量: 388.1012266
• SMILES: N1(C(=O)CSc2ccncc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C20H21ClN2O2S/c1-14-11-16(21)4-5-18(14)20(25)15-3-2-10-23(12-15)19(24)13-26-17-6-8-22-9-7-17/h4-9,11,15H,2-3,10,12-13H2,1H3
• InChIKey: ZGAYWCCWTXBPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: (4-chloro-2-methylphenyl){1-[(4-pyridinylthio)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.45463
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1896343
• LogD (pH = 7.4): 3.290084
• Log P: 3.2915726
• 摩尔折射率: 106.3988 cm^3
• 极化性: 40.972347 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.09
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5