1-ethyl-6-methyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 706196
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H29N3O2/c1-3-26-17(2)8-11-21(23(26)28)22(27)25-14-12-24(13-15-25)20-10-9-18-6-4-5-7-19(18)16-20/h4-8,11,20H,3,9-10,12-16H2,1-2H3
• InChIKey: IELCOOGSESTIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-6-methyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-6-methyl-3-{[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): 0.13596001
• LogD (pH = 7.4): 1.8710283
• Log P: 2.4315493
• 摩尔折射率: 114.1981 cm^3
• 极化性: 42.755436 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: 2.46
• LOG S: -4.07
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3