3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 678075
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(C23CC4CC(C2)CC(C3)C4)CC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H31N3O2/c1-14-7-15(2)23-20(26)19(14)21(27)24-3-5-25(6-4-24)22-11-16-8-17(12-22)10-18(9-16)13-22/h7,16-18H,3-6,8-13H2,1-2H3,(H,23,26)
• InChIKey: FWVWRLHQWJZZBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(adamantan-1-yl)piperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.037469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.543256
• LogD (pH = 7.4): 0.07537518
• Log P: 1.6284745
• 摩尔折射率: 107.5032 cm^3
• 极化性: 41.06536 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.01
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2