1-(4-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 578164
• 分子式: C20H22ClNO2S
• 平均质量: 375.91218
• 单一同位素质量: 375.10597763
• SMILES: c1(scc(c1)CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1)C(=O)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H22ClNO2S/c1-13-8-17(21)5-6-18(13)20(24)16-4-3-7-22(11-16)10-15-9-19(14(2)23)25-12-15/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3
• InChIKey: AZSBLCCEONGFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(4-chloro-2-methylbenzoyl)-1-piperidinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.903994
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2074585
• LogD (pH = 7.4): 4.3968
• Log P: 4.4858947
• 摩尔折射率: 103.7844 cm^3
• 极化性: 39.70062 Å^3
• 极化表面积: 37.38 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: 4.64
• LOG S: -4.05
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5