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

• ChemBase编号: 554448
• 分子式: C16H29N3O4S
• 平均质量: 359.48416
• 单一同位素质量: 359.18787742
• SMILES: S(=O)(=O)(N1CC(C(=O)O)(CC=C(C)C)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C16H29N3O4S/c1-14(2)5-7-16(15(20)21)6-4-8-19(13-16)24(22,23)18-11-9-17(3)10-12-18/h5H,4,6-13H2,1-3H3,(H,20,21)
• InChIKey: JPVDEXXNDPJEJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8598545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.745073
• LogD (pH = 7.4): -2.3583825
• Log P: -1.7455363
• 摩尔折射率: 94.409 cm^3
• 极化性: 37.417732 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: 0.6
• LOG S: -4.4
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3