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

• ChemBase编号: 422133
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2ccc(cc2)OCCO)CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)(Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C24H31NO4/c1-2-28-23(27)24(18-20-6-4-3-5-7-20)12-14-25(15-13-24)19-21-8-10-22(11-9-21)29-17-16-26/h3-11,26H,2,12-19H2,1H3
• InChIKey: DDYXBBQZYJVMIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2241372
• LogD (pH = 7.4): 2.9957516
• Log P: 3.7770689
• 摩尔折射率: 114.4528 cm^3
• 极化性: 44.87698 Å^3
• 极化表面积: 59.0 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.45
• 极化表面积: 59.0 Å^2