4-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 569036
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H25N3O4/c1-18-8-9-20(12-15(18)17(22)23)16(21)13-4-6-19(7-5-13)11-14-3-2-10-24-14/h2-3,10,13,15H,4-9,11-12H2,1H3,(H,22,23)
• InChIKey: OESAIVALPRIORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-{[1-(2-furylmethyl)piperidin-4-yl]carbonyl}-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.55947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4196324
• LogD (pH = 7.4): -2.8265
• Log P: -2.703265
• 摩尔折射率: 88.8691 cm^3
• 极化性: 34.494453 Å^3
• 极化表面积: 77.23 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: 0.51
• LOG S: -4.15
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4