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

• ChemBase编号: 575224
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(C)nc(n1)C)CCCc1ccccc1
• InChI: InChI=1S/C24H31N3O3/c1-4-30-23(29)24(13-8-12-20-10-6-5-7-11-20)14-9-15-27(17-24)22(28)21-16-18(2)25-19(3)26-21/h5-7,10-11,16H,4,8-9,12-15,17H2,1-3H3
• InChIKey: DRUXTYCJYGWJPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.038694
• LogD (pH = 7.4): 4.038797
• Log P: 4.0387983
• 摩尔折射率: 116.5826 cm^3
• 极化性: 44.721657 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: 4.11
• LOG S: -3.4
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6