ethyl 4-(2-methoxyethyl)-1-({4-[methyl(phenyl)amino]phenyl}methyl)piperidine-4-carboxylate

• ChemBase编号: 828791
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C1(C(=O)OCC)(CCN(Cc2ccc(N(c3ccccc3)C)cc2)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ccc(cc1)N(c1ccccc1)C)C(=O)OCC
• InChI: InChI=1S/C25H34N2O3/c1-4-30-24(28)25(16-19-29-3)14-17-27(18-15-25)20-21-10-12-23(13-11-21)26(2)22-8-6-5-7-9-22/h5-13H,4,14-20H2,1-3H3
• InChIKey: XVCFPMXAMBGNFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.65087
• LogD (pH = 7.4): 3.4230793
• Log P: 4.361088
• 摩尔折射率: 121.6651 cm^3
• 极化性: 47.260326 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.48
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7