5-methoxy-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 789376
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O3/c1-27-20-14-22-18(13-19(20)25)21(26)24-10-8-23(9-11-24)17-7-6-15-4-2-3-5-16(15)12-17/h2-5,13-14,17H,6-12H2,1H3,(H,22,25)
• InChIKey: CTTSKNXDWHNRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-methoxy-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-pyridin-4-one
• 别名: 5-methoxy-2-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.24744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24329458
• LogD (pH = 7.4): 1.642344
• Log P: 1.8122689
• 摩尔折射率: 106.2544 cm^3
• 极化性: 39.765842 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.37
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3