ethyl 1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 668643
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C)CCCc1ccccc1
• InChI: InChI=1S/C24H31N3O5/c1-4-32-22(30)24(13-8-12-18-10-6-5-7-11-18)14-9-15-27(17-24)21(29)19-16-20(28)26(3)23(31)25(19)2/h5-7,10-11,16H,4,8-9,12-15,17H2,1-3H3
• InChIKey: BTLKWOJHXCJCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-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): 2.615341
• LogD (pH = 7.4): 2.6153414
• Log P: 2.6153414
• 摩尔折射率: 120.8282 cm^3
• 极化性: 46.128635 Å^3
• 极化表面积: 87.23 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: 3.36
• LOG S: -4.24
• 极化表面积: 90.61 Å^2
• 可自由旋转的化学键: 6