5-(3,3-diphenylpiperidine-1-carbonyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 616756
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c26-20-19(14-23-16-24-20)21(27)25-13-7-12-22(15-25,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,14,16H,7,12-13,15H2,(H,23,24,26)
• InChIKey: HZBHTAGMEXXEHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,3-diphenylpiperidine-1-carbonyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(3,3-diphenylpiperidine-1-carbonyl)-3H-pyrimidin-4-one
• 别名: 5-[(3,3-diphenylpiperidin-1-yl)carbonyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.153487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5307245
• LogD (pH = 7.4): 2.524096
• Log P: 2.5308177
• 摩尔折射率: 114.2452 cm^3
• 极化性: 39.78007 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -4.55
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3