ethyl 4-[(4-chlorophenyl)methyl]-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 583083
• 分子式: C25H32ClNO4
• 平均质量: 445.97888
• 单一同位素质量: 445.20198619
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(Cc2cc(c(cc2)OCC)CO)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(c(c1)CO)OCC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H32ClNO4/c1-3-30-23-10-7-20(15-21(23)18-28)17-27-13-11-25(12-14-27,24(29)31-4-2)16-19-5-8-22(26)9-6-19/h5-10,15,28H,3-4,11-14,16-18H2,1-2H3
• InChIKey: JBZOWZFXOCEXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[4-ethoxy-3-(hydroxymethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.673585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2570915
• LogD (pH = 7.4): 4.012647
• Log P: 4.6606736
• 摩尔折射率: 124.5298 cm^3
• 极化性: 48.572422 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: 4.77
• LOG S: -4.65
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6