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

• ChemBase编号: 520159
• 分子式: C20H26ClN3O4S
• 平均质量: 439.95614
• 单一同位素质量: 439.13325501
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C20H26ClN3O4S/c1-12-9-16(10-13(2)18(12)28-5)17(25)15-7-6-8-24(11-15)29(26,27)19-14(3)22-23(4)20(19)21/h9-10,15H,6-8,11H2,1-5H3
• InChIKey: VTVHYFBMCKVFBR-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-3,5-dimethylbenzoyl)piperidine
• IUPAC传统名: 1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• 别名: {1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.477018
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7573247
• LogD (pH = 7.4): 2.7573428
• Log P: 2.757343
• 摩尔折射率: 124.9007 cm^3
• 极化性: 43.97216 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: 3.95
• LOG S: -4.62
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 3