methyl 1-[2-hydroxy-3-(4-{[(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate

• ChemBase编号: 349757
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C(=O)(C1CCN(CC(COc2ccc(cc2)CNCC(=C)C)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCC(=C)C)O
• InChI: InChI=1S/C21H32N2O4/c1-16(2)12-22-13-17-4-6-20(7-5-17)27-15-19(24)14-23-10-8-18(9-11-23)21(25)26-3/h4-7,18-19,22,24H,1,8-15H2,2-3H3
• InChIKey: OMBFRSYPYCEAAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-hydroxy-3-(4-{[(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[2-hydroxy-3-(4-{[(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• 别名: methyl 1-[2-hydroxy-3-(4-{[(2-methyl-2-propen-1-yl)amino]methyl}phenoxy)propyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.07908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5047066
• LogD (pH = 7.4): -0.39281407
• Log P: 1.9558488
• 摩尔折射率: 106.3465 cm^3
• 极化性: 42.090847 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.88
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 10