1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine

• ChemBase编号: 845674
• 分子式: C19H34N4O2S
• 平均质量: 382.56386
• 单一同位素质量: 382.24024735
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CCC(C2CN(CC(C)(C)C)CC2)CC1
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N1CCC(CC1)C1CCN(C1)CC(C)(C)C)C
• InChI: InChI=1S/C19H34N4O2S/c1-14-18(15(2)21-20-14)26(24,25)23-10-7-16(8-11-23)17-6-9-22(12-17)13-19(3,4)5/h16-17H,6-13H2,1-5H3,(H,20,21)
• InChIKey: XAAPWOVWGWTHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine
• IUPAC传统名: 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine
• 别名: 4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.141824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.461747
• LogD (pH = 7.4): -1.0082775
• Log P: 1.5819502
• 摩尔折射率: 107.2673 cm^3
• 极化性: 41.802452 Å^3
• 极化表面积: 69.3 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: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.64
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4