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

• ChemBase编号: 443224
• 分子式: C21H34N2O5
• 平均质量: 394.50506
• 单一同位素质量: 394.2467722
• SMILES: C(=O)(C1CCN(CC(COc2cc(CNCCCOC)ccc2)O)CC1)OC
• Canonical SMILES: COCCCNCc1cccc(c1)OCC(CN1CCC(CC1)C(=O)OC)O
• InChI: InChI=1S/C21H34N2O5/c1-26-12-4-9-22-14-17-5-3-6-20(13-17)28-16-19(24)15-23-10-7-18(8-11-23)21(25)27-2/h3,5-6,13,18-19,22,24H,4,7-12,14-16H2,1-2H3
• InChIKey: PZMIDQKQVDWXFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079088
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.546353
• LogD (pH = 7.4): -1.7481719
• Log P: 0.99422187
• 摩尔折射率: 108.8107 cm^3
• 极化性: 43.032753 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.38
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 11