1-[(5-chlorothiophen-2-yl)sulfonyl]-3-(4-methoxy-2-methylbenzoyl)piperidine

• ChemBase编号: 521095
• 分子式: C18H20ClNO4S2
• 平均质量: 413.9387
• 单一同位素质量: 413.05222781
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C18H20ClNO4S2/c1-12-10-14(24-2)5-6-15(12)18(21)13-4-3-9-20(11-13)26(22,23)17-8-7-16(19)25-17/h5-8,10,13H,3-4,9,11H2,1-2H3
• InChIKey: BNCIQMAGIZASHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorothiophen-2-yl)sulfonyl]-3-(4-methoxy-2-methylbenzoyl)piperidine
• IUPAC传统名: 1-(5-chlorothiophen-2-ylsulfonyl)-3-(4-methoxy-2-methylbenzoyl)piperidine
• 别名: {1-[(5-chloro-2-thienyl)sulfonyl]-3-piperidinyl}(4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.524855
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0821147
• LogD (pH = 7.4): 4.0821147
• Log P: 4.0821147
• 摩尔折射率: 101.7891 cm^3
• 极化性: 40.5548 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.69
• LOG S: -4.26
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3