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

• ChemBase编号: 589678
• 分子式: C14H27N3O5S
• 平均质量: 349.44628
• 单一同位素质量: 349.16714198
• SMILES: S(=O)(=O)(N1CC(C(=O)O)(CCC1)CCOC)N1CCN(CC1)C
• Canonical SMILES: COCCC1(CCCN(C1)S(=O)(=O)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C14H27N3O5S/c1-15-7-9-16(10-8-15)23(20,21)17-6-3-4-14(12-17,13(18)19)5-11-22-2/h3-12H2,1-2H3,(H,18,19)
• InChIKey: KCRQRYFAJZIZLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.697252
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.373967
• LogD (pH = 7.4): -3.9674492
• Log P: -3.3688838
• 摩尔折射率: 86.4883 cm^3
• 极化性: 34.737125 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: -1.58
• LOG S: -3.78
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4