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

• ChemBase编号: 372401
• 分子式: C17H20ClN3O3S
• 平均质量: 381.877
• 单一同位素质量: 381.0913902
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C17H20ClN3O3S/c1-11-17(12(2)20-19-11)25(23,24)21-8-4-6-14(10-21)16(22)13-5-3-7-15(18)9-13/h3,5,7,9,14H,4,6,8,10H2,1-2H3,(H,19,20)
• InChIKey: GONFGHAAGOGDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)piperidine
• 别名: (3-chlorophenyl){1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 10.984502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2488635
• LogD (pH = 7.4): 2.2489333
• Log P: 2.249046
• 摩尔折射率: 98.2877 cm^3
• 极化性: 37.849663 Å^3
• 极化表面积: 83.13 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: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.13
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 3