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

• ChemBase编号: 437980
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: C(=O)(C1CCN(CC(COc2ccc(CN(CC(=C)C)CC)cc2)O)CC1)OC
• Canonical SMILES: CCN(Cc1ccc(cc1)OCC(CN1CCC(CC1)C(=O)OC)O)CC(=C)C
• InChI: InChI=1S/C23H36N2O4/c1-5-24(14-18(2)3)15-19-6-8-22(9-7-19)29-17-21(26)16-25-12-10-20(11-13-25)23(27)28-4/h6-9,20-21,26H,2,5,10-17H2,1,3-4H3
• InChIKey: LYGAILULQXAAIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8754044
• LogD (pH = 7.4): 0.46214366
• Log P: 2.6957047
• 摩尔折射率: 116.3898 cm^3
• 极化性: 45.774662 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.39
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 10