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

• ChemBase编号: 504173
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H25N3O2/c1-17-15-23(27-18(2)26-17)25(30)28-14-6-9-22(16-28)24(29)21-12-10-20(11-13-21)19-7-4-3-5-8-19/h3-5,7-8,10-13,15,22H,6,9,14,16H2,1-2H3
• InChIKey: RYVGFKDVGVWBMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.382248
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8836567
• LogD (pH = 7.4): 3.88376
• Log P: 3.8837612
• 摩尔折射率: 117.6192 cm^3
• 极化性: 45.838863 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.8
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4