1-(4-methylpiperazine-1-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 468610
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: C(=O)(N1CC(C(=O)O)(CC=C)CCC1)N1CCN(CC1)C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C15H25N3O3/c1-3-5-15(13(19)20)6-4-7-18(12-15)14(21)17-10-8-16(2)9-11-17/h3H,1,4-12H2,2H3,(H,19,20)
• InChIKey: JKFIXMCLZJFGMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1228523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7346873
• LogD (pH = 7.4): -2.2218149
• Log P: -1.7552341
• 摩尔折射率: 80.7545 cm^3
• 极化性: 31.06935 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.54
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3