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

• ChemBase编号: 388419
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: C(=O)(C1CCN(CC(COc2ccc(cc2)CNCc2cc(ccc2)C)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCc1cccc(c1)C)O
• InChI: InChI=1S/C25H34N2O4/c1-19-4-3-5-21(14-19)16-26-15-20-6-8-24(9-7-20)31-18-23(28)17-27-12-10-22(11-13-27)25(29)30-2/h3-9,14,22-23,26,28H,10-13,15-18H2,1-2H3
• InChIKey: NNMBOJWKOHSTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-hydroxy-3-[4-({[(3-methylphenyl)methyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{2-hydroxy-3-[4-({[(3-methylphenyl)methyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate
• 别名: methyl 1-[2-hydroxy-3-(4-{[(3-methylbenzyl)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): -2.2157507
• LogD (pH = 7.4): 0.95026046
• Log P: 3.2191322
• 摩尔折射率: 122.5556 cm^3
• 极化性: 48.166092 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: 2.75
• LOG S: -4.17
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 10