3-(3-chlorobenzoyl)-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

• ChemBase编号: 441025
• 分子式: C18H22ClN3O3S
• 平均质量: 395.90358
• 单一同位素质量: 395.10704026
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H22ClN3O3S/c1-12-18(13(2)21(3)20-12)26(24,25)22-9-5-7-15(11-22)17(23)14-6-4-8-16(19)10-14/h4,6,8,10,15H,5,7,9,11H2,1-3H3
• InChIKey: ZGDMNRZGZWPTHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.089859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.372589
• LogD (pH = 7.4): 2.3727205
• Log P: 2.3727221
• 摩尔折射率: 113.5037 cm^3
• 极化性: 39.603172 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: 3.35
• LOG S: -4.06
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3