ethyl 1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 370773
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)nc(nc(c1)CC(C)C)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1cc(CC(C)C)nc(n1)C
• InChI: InChI=1S/C27H37N3O3/c1-5-33-26(32)27(13-9-12-22-10-7-6-8-11-22)14-16-30(17-15-27)25(31)24-19-23(18-20(2)3)28-21(4)29-24/h6-8,10-11,19-20H,5,9,12-18H2,1-4H3
• InChIKey: BNAIABONICPPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(6-isobutyl-2-methyl-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): 5.269938
• LogD (pH = 7.4): 5.2699976
• Log P: 5.2699986
• 摩尔折射率: 130.5131 cm^3
• 极化性: 50.243088 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.58
• LOG S: -7.12
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 7