ethyl 1-(2,6-dimethoxypyridine-3-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 711034
• 分子式: C24H30N2O6
• 平均质量: 442.5048
• 单一同位素质量: 442.21038669
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCOc2ccccc2)c(nc(cc1)OC)OC
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C24H30N2O6/c1-4-31-23(28)24(14-17-32-18-8-6-5-7-9-18)12-15-26(16-13-24)22(27)19-10-11-20(29-2)25-21(19)30-3/h5-11H,4,12-17H2,1-3H3
• InChIKey: LDTRHEDLRDQQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,6-dimethoxypyridine-3-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,6-dimethoxypyridine-3-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4010038
• LogD (pH = 7.4): 3.401007
• Log P: 3.401007
• 摩尔折射率: 119.5165 cm^3
• 极化性: 46.070465 Å^3
• 极化表面积: 87.19 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: 7
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.79
• 极化表面积: 87.19 Å^2
• 可自由旋转的化学键: 6