5-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]-4-propylpyrimidine

• ChemBase编号: 743335
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: C(=O)(N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H25N3O2/c1-2-6-22-21(14-25-16-26-22)24(29)27-12-5-9-20(15-27)23(28)19-11-10-17-7-3-4-8-18(17)13-19/h3-4,7-8,10-11,13-14,16,20H,2,5-6,9,12,15H2,1H3
• InChIKey: OUGYNULMLZRTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]-4-propylpyrimidine
• IUPAC传统名: 5-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]-4-propylpyrimidine
• 别名: 2-naphthyl{1-[(4-propylpyrimidin-5-yl)carbonyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 16.314064
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5969205
• LogD (pH = 7.4): 3.5969362
• Log P: 3.5969365
• 摩尔折射率: 113.9087 cm^3
• 极化性: 44.306828 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.67
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5