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

• ChemBase编号: 432107
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: C(=O)(C1CCN(CC(COc2ccc(CN(CC)C)cc2)O)CC1)OC
• Canonical SMILES: CCN(Cc1ccc(cc1)OCC(CN1CCC(CC1)C(=O)OC)O)C
• InChI: InChI=1S/C20H32N2O4/c1-4-21(2)13-16-5-7-19(8-6-16)26-15-18(23)14-22-11-9-17(10-12-22)20(24)25-3/h5-8,17-18,23H,4,9-15H2,1-3H3
• InChIKey: SJMHHGKTFCVCLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8915358
• LogD (pH = 7.4): -0.5980801
• Log P: 1.7210935
• 摩尔折射率: 102.9451 cm^3
• 极化性: 40.491535 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.11
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 10