ethyl 1-[(2-methoxyphenyl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 532817
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)Nc1c(OC)cccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C24H30N2O5/c1-3-30-22(27)24(15-18-31-19-9-5-4-6-10-19)13-16-26(17-14-24)23(28)25-20-11-7-8-12-21(20)29-2/h4-12H,3,13-18H2,1-2H3,(H,25,28)
• InChIKey: RCRYWTPYZPYWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-methoxyphenyl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-methoxyphenyl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(2-methoxyphenyl)amino]carbonyl}-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.884873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.64096
• LogD (pH = 7.4): 3.6409466
• Log P: 3.6409602
• 摩尔折射率: 119.0445 cm^3
• 极化性: 45.753536 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.39
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6