6-(2-methylpropyl)-4-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 393222
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCCC(C1)C(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C25H27N3O3/c1-16(2)13-19-14-22(27-25(31)26-19)24(30)28-12-6-9-18(15-28)23(29)21-11-5-8-17-7-3-4-10-20(17)21/h3-5,7-8,10-11,14,16,18H,6,9,12-13,15H2,1-2H3,(H,26,27,31)
• InChIKey: LSQDIKRSLKYWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylpropyl)-4-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-(2-methylpropyl)-6-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]-3H-pyrimidin-2-one
• 别名: 6-isobutyl-4-{[3-(1-naphthoyl)-1-piperidinyl]carbonyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6385603
• LogD (pH = 7.4): 3.6363194
• Log P: 3.6385891
• 摩尔折射率: 120.9537 cm^3
• 极化性: 46.95888 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.627791

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.12
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4