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

• ChemBase编号: 860472
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: C1(C(=O)OCC)(CN(Cc2cc(OCCO)ccc2)CCC1)Cc1ccccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)(Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C24H31NO4/c1-2-28-23(27)24(17-20-8-4-3-5-9-20)12-7-13-25(19-24)18-21-10-6-11-22(16-21)29-15-14-26/h3-6,8-11,16,26H,2,7,12-15,17-19H2,1H3
• InChIKey: SBGJUJXKYVLOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[3-(2-hydroxyethoxy)benzyl]-3-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): 0.7873373
• LogD (pH = 7.4): 2.4259079
• Log P: 3.9329762
• 摩尔折射率: 114.2988 cm^3
• 极化性: 44.877007 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.48
• LOG S: -3.28
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8