ethyl 1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 500685
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)nc(nc(c1)C)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C24H31N3O3/c1-4-30-23(29)24(12-8-11-20-9-6-5-7-10-20)13-15-27(16-14-24)22(28)21-17-18(2)25-19(3)26-21/h5-7,9-10,17H,4,8,11-16H2,1-3H3
• InChIKey: GMHCHQZOZYBOEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8927538
• LogD (pH = 7.4): 3.8928573
• Log P: 3.8928585
• 摩尔折射率: 116.7366 cm^3
• 极化性: 44.72166 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -6.17
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6