ethyl 1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 563515
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCc2ccccc2)nc(nc(c1)C)C
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C23H29N3O3/c1-4-29-22(28)23(11-10-19-8-6-5-7-9-19)12-14-26(15-13-23)21(27)20-16-17(2)24-18(3)25-20/h5-9,16H,4,10-15H2,1-3H3
• InChIKey: HQTMPCXJABGDEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4725146
• LogD (pH = 7.4): 3.472618
• Log P: 3.4726193
• 摩尔折射率: 112.1356 cm^3
• 极化性: 42.956833 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -5.43
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5