ethyl 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 836701
• 分子式: C26H35NO4
• 平均质量: 425.5604
• 单一同位素质量: 425.25660861
• SMILES: C1(C(=O)OCC)(CCN(Cc2cc(OCCO)ccc2)CC1)CCCc1ccccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)(CCCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C26H35NO4/c1-2-30-25(29)26(13-7-11-22-8-4-3-5-9-22)14-16-27(17-15-26)21-23-10-6-12-24(20-23)31-19-18-28/h3-6,8-10,12,20,28H,2,7,11,13-19,21H2,1H3
• InChIKey: IKPKQJPLUKGIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[3-(2-hydroxyethoxy)benzyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1282535
• LogD (pH = 7.4): 3.8989134
• Log P: 4.6662064
• 摩尔折射率: 123.6548 cm^3
• 极化性: 48.48718 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 4.6
• LOG S: -4.71
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 10