6-phenyl-3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 411804
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=c1[nH]c(ccc1C(=O)N1CCCCC1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c26-21-17(12-13-18(24-21)16-8-2-1-3-9-16)22(27)25-15-7-5-11-20(25)19-10-4-6-14-23-19/h1-4,6,8-10,12-14,20H,5,7,11,15H2,(H,24,26)
• InChIKey: YWAHSUKKIMHZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-phenyl-3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-phenyl-3-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-phenyl-3-{[2-(2-pyridinyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.1089735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.178741
• LogD (pH = 7.4): 2.19208
• Log P: 2.1930141
• 摩尔折射率: 105.2391 cm^3
• 极化性: 39.825157 Å^3
• 极化表面积: 62.3 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: 1.8
• LOG S: -2.06
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3