4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 653856
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(Cc2nc(ncc2)C(C)C)CCC1
• Canonical SMILES: CC(c1nccc(n1)CN1CCCC(C1)C(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C24H27N3O/c1-17(2)24-25-13-12-20(26-24)16-27-14-6-9-19(15-27)23(28)22-11-5-8-18-7-3-4-10-21(18)22/h3-5,7-8,10-13,17,19H,6,9,14-16H2,1-2H3
• InChIKey: SVKSPUAUOFVMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}pyrimidine
• 别名: {1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-3-yl}(1-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.280369
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.307072
• LogD (pH = 7.4): 4.561314
• Log P: 4.667712
• 摩尔折射率: 113.0638 cm^3
• 极化性: 44.895046 Å^3
• 极化表面积: 46.09 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: 3.57
• LOG S: -3.96
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5