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

• ChemBase编号: 769433
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-2-23-10-9-19(16-21(23)26)22(27)25-13-11-24(12-14-25)20-8-7-17-5-3-4-6-18(17)15-20/h3-6,9-10,16,20H,2,7-8,11-15H2,1H3
• InChIKey: LBSLHPRSTYZGNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2183038
• LogD (pH = 7.4): 1.5167651
• Log P: 2.0772874
• 摩尔折射率: 108.3039 cm^3
• 极化性: 40.91268 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.87
• LOG S: -3.46
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3