6-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 666648
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)C(=O)c2ccc3c4c2cccc4CC3)[nH]c(=O)[nH]1
• InChI: InChI=1S/C23H23N3O3/c27-20-11-17(24-23(29)25-20)13-26-10-2-4-16(12-26)22(28)19-9-8-15-7-6-14-3-1-5-18(19)21(14)15/h1,3,5,8-9,11,16H,2,4,6-7,10,12-13H2,(H2,24,25,27,29)
• InChIKey: FRCOFJDUDNFGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[3-(1,2-dihydroacenaphthylen-5-ylcarbonyl)piperidin-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.690689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.82730436
• LogD (pH = 7.4): 2.3233998
• Log P: 2.544469
• 摩尔折射率: 111.8343 cm^3
• 极化性: 43.184555 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 3.9
• LOG S: -6.48
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4