1-[(4-methylpiperazin-1-yl)sulfonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 581421
• 分子式: C14H25N3O4S
• 平均质量: 331.431
• 单一同位素质量: 331.1565773
• SMILES: S(=O)(=O)(N1CC(C(=O)O)(CC=C)CCC1)N1CCN(CC1)C
• Canonical SMILES: C=CCC1(CCCN(C1)S(=O)(=O)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C14H25N3O4S/c1-3-5-14(13(18)19)6-4-7-17(12-14)22(20,21)16-10-8-15(2)9-11-16/h3H,1,4-12H2,2H3,(H,18,19)
• InChIKey: XLCMLWYOUCYSGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylpiperazin-1-yl)sulfonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(4-methylpiperazin-1-ylsulfonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(4-methyl-1-piperazinyl)sulfonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7463465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.421722
• LogD (pH = 7.4): -3.0210187
• Log P: -2.4180956
• 摩尔折射率: 84.4535 cm^3
• 极化性: 33.75343 Å^3
• 极化表面积: 81.16 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: -0.48
• LOG S: -4.59
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3