4-[4-(adamantan-1-yl)piperazine-1-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 586399
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C12(N3CCN(C(=O)c4cc(=O)n(cc4)C)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1ccn(c(=O)c1)C)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H29N3O2/c1-22-3-2-18(11-19(22)25)20(26)23-4-6-24(7-5-23)21-12-15-8-16(13-21)10-17(9-15)14-21/h2-3,11,15-17H,4-10,12-14H2,1H3
• InChIKey: SHFKCWZUWQMLGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9172885
• LogD (pH = 7.4): -0.29864296
• Log P: 1.2545273
• 摩尔折射率: 102.2237 cm^3
• 极化性: 39.22456 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.65
• LOG S: -3.2
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2