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

• ChemBase编号: 674308
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: C(=O)(C1CCN(CC(COc2cc(CNCc3ccccc3)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CNCc1ccccc1)O
• InChI: InChI=1S/C24H32N2O4/c1-29-24(28)21-10-12-26(13-11-21)17-22(27)18-30-23-9-5-8-20(14-23)16-25-15-19-6-3-2-4-7-19/h2-9,14,21-22,25,27H,10-13,15-18H2,1H3
• InChIKey: VNSOZHZYBIMMQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.690472
• LogD (pH = 7.4): 0.53145236
• Log P: 2.705711
• 摩尔折射率: 117.5144 cm^3
• 极化性: 46.401222 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: 6
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.62
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 10