methyl 1-[(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 696384
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: C(=O)(C1CCN(Cc2ccc(OCC(CN(Cc3ccccc3)C)O)cc2)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc(cc1)OCC(CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C25H34N2O4/c1-26(16-20-6-4-3-5-7-20)18-23(28)19-31-24-10-8-21(9-11-24)17-27-14-12-22(13-15-27)25(29)30-2/h3-11,22-23,28H,12-19H2,1-2H3
• InChIKey: OEVIGGXVUBRPLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]piperidine-4-carboxylate
• 别名: methyl 1-(4-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}benzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.215885
• LogD (pH = 7.4): 1.2778412
• Log P: 3.0887587
• 摩尔折射率: 122.8091 cm^3
• 极化性: 48.243973 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.15
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 10