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

• ChemBase编号: 401956
• 分子式: C20H32N2O5
• 平均质量: 380.47848
• 单一同位素质量: 380.23112213
• SMILES: C(=O)(C1CCN(CC(COc2cc(CNCCCO)ccc2)O)CC1)OC
• Canonical SMILES: OCCCNCc1cccc(c1)OCC(CN1CCC(CC1)C(=O)OC)O
• InChI: InChI=1S/C20H32N2O5/c1-26-20(25)17-6-9-22(10-7-17)14-18(24)15-27-19-5-2-4-16(12-19)13-21-8-3-11-23/h2,4-5,12,17-18,21,23-24H,3,6-11,13-15H2,1H3
• InChIKey: XITNUNPSZBFXGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.073055
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.1362653
• LogD (pH = 7.4): -2.111586
• Log P: 0.35109538
• 摩尔折射率: 104.0595 cm^3
• 极化性: 41.12274 Å^3
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.37
• LOG S: -1.94
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 11