2,4-dimethyl-6-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 650836
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C25H25N3O3/c1-17-15-23(27-18(2)26-17)25(30)28-14-6-7-20(16-28)24(29)19-10-12-22(13-11-19)31-21-8-4-3-5-9-21/h3-5,8-13,15,20H,6-7,14,16H2,1-2H3
• InChIKey: BPMCTNXNSOAGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyrimidine
• 别名: {1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.497297
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6821945
• LogD (pH = 7.4): 3.6822975
• Log P: 3.6822987
• 摩尔折射率: 118.7238 cm^3
• 极化性: 45.200428 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -5.24
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5