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

• ChemBase编号: 774581
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: C(=O)(C1CCN(CC(COc2cc(CN(C(C)C)C)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN(C(C)C)C)O
• InChI: InChI=1S/C21H34N2O4/c1-16(2)22(3)13-17-6-5-7-20(12-17)27-15-19(24)14-23-10-8-18(9-11-23)21(25)26-4/h5-7,12,16,18-19,24H,8-11,13-15H2,1-4H3
• InChIKey: PEVXIUNDBHFRFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5385919
• LogD (pH = 7.4): -0.3463501
• Log P: 2.1376686
• 摩尔折射率: 107.3639 cm^3
• 极化性: 42.33246 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: 3.0
• LOG S: -3.51
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 10