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

• ChemBase编号: 412502
• 分子式: C17H19Cl2N3O3S
• 平均质量: 416.32206
• 单一同位素质量: 415.05241784
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H19Cl2N3O3S/c1-11-16(17(19)21(2)20-11)26(24,25)22-8-4-6-13(10-22)15(23)12-5-3-7-14(18)9-12/h3,5,7,9,13H,4,6,8,10H2,1-2H3
• InChIKey: XAZRQRSIUHVJCR-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-(3-chlorobenzoyl)piperidine
• IUPAC传统名: 1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-3-(3-chlorobenzoyl)piperidine
• 别名: {1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}(3-chlorophenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.089851
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4921978
• LogD (pH = 7.4): 2.4922159
• Log P: 2.492216
• 摩尔折射率: 113.1599 cm^3
• 极化性: 39.838184 Å^3
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.4
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3