1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methoxy-2-methylbenzoyl)piperidine

• ChemBase编号: 357259
• 分子式: C19H24ClN3O4S
• 平均质量: 425.92956
• 单一同位素质量: 425.11760494
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C19H24ClN3O4S/c1-12-10-15(27-4)7-8-16(12)17(24)14-6-5-9-23(11-14)28(25,26)18-13(2)21-22(3)19(18)20/h7-8,10,14H,5-6,9,11H2,1-4H3
• InChIKey: BCOVBXTUARXATQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.525179
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2439034
• LogD (pH = 7.4): 2.2439213
• Log P: 2.2439215
• 摩尔折射率: 119.8595 cm^3
• 极化性: 42.21471 Å^3
• 极化表面积: 81.5 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: 7
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.81
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 3