2-({3-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase编号: 706391
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)c2cc(NCC(=O)O)ccc2)CC(CC(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1)NCC(=O)O)CC(C)C
• InChI: InChI=1S/C19H28N2O4/c1-14(2)10-19(13-22)7-4-8-21(12-19)18(25)15-5-3-6-16(9-15)20-11-17(23)24/h3,5-6,9,14,20,22H,4,7-8,10-13H2,1-2H3,(H,23,24)
• InChIKey: QGWRLXMSDIKCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidine-1-carbonyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidine-1-carbonyl]phenyl}amino)acetic acid
• 别名: [(3-{[3-(hydroxymethyl)-3-isobutylpiperidin-1-yl]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.362076
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.02684978
• LogD (pH = 7.4): -1.5407788
• Log P: 1.0134847
• 摩尔折射率: 97.7452 cm^3
• 极化性: 36.82471 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7