5-[4-(hydroxydiphenylmethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 536121
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: c1(C(=O)N2CCC(C(c3ccccc3)(c3ccccc3)O)CC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C24H24N2O3/c27-22-12-11-18(17-25-22)23(28)26-15-13-21(14-16-26)24(29,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,21,29H,13-16H2,(H,25,27)
• InChIKey: DVJGNSXGUFLNGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(hydroxydiphenylmethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[4-(hydroxydiphenylmethyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-({4-[hydroxy(diphenyl)methyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.58615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.164744
• LogD (pH = 7.4): 2.1644974
• Log P: 2.164748
• 摩尔折射率: 113.1884 cm^3
• 极化性: 43.106743 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.61
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4