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

• ChemBase编号: 767214
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: N1(Cc2cc(OCC(CN3CCC(C(=O)OC)CC3)O)ccc2)CCC(CC1)O
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN1CCC(CC1)O)O
• InChI: InChI=1S/C22H34N2O5/c1-28-22(27)18-5-9-24(10-6-18)15-20(26)16-29-21-4-2-3-17(13-21)14-23-11-7-19(25)8-12-23/h2-4,13,18-20,25-26H,5-12,14-16H2,1H3
• InChIKey: CFRUJXXOHDGFRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045893
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.389239
• LogD (pH = 7.4): -0.8690892
• Log P: 0.6823452
• 摩尔折射率: 111.9208 cm^3
• 极化性: 44.07566 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.21
• LOG S: -2.21
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 8