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

• ChemBase编号: 405849
• 分子式: C23H37N3O5
• 平均质量: 435.55698
• 单一同位素质量: 435.2733213
• SMILES: C(=O)(C1CCN(CC(COc2cc(CN3CCN(CC3)CCO)ccc2)O)CC1)OC
• Canonical SMILES: OCCN1CCN(CC1)Cc1cccc(c1)OCC(CN1CCC(CC1)C(=O)OC)O
• InChI: InChI=1S/C23H37N3O5/c1-30-23(29)20-5-7-25(8-6-20)17-21(28)18-31-22-4-2-3-19(15-22)16-26-11-9-24(10-12-26)13-14-27/h2-4,15,20-21,27-28H,5-14,16-18H2,1H3
• InChIKey: XHFYDRJFRFMLKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065977
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.3722925
• LogD (pH = 7.4): -0.8549361
• Log P: 0.5213032
• 摩尔折射率: 120.5389 cm^3
• 极化性: 47.442825 Å^3
• 极化表面积: 85.71 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: 8
• 质子供体: 2
• Log P: 0.92
• LOG S: -0.78
• 极化表面积: 85.71 Å^2
• 可自由旋转的化学键: 10