6-[2-(cyclohex-1-en-1-yl)acetyl]-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 313808
• 分子式: C29H36FN3O2
• 平均质量: 477.6134432
• 单一同位素质量: 477.27915563
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)CC1=CCCCC1)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C29H36FN3O2/c30-25-11-7-10-23(19-25)26-20-24-21-32(28(34)18-22-8-3-1-4-9-22)15-12-27(24)33(29(26)35)17-16-31-13-5-2-6-14-31/h7-8,10-11,19-20H,1-6,9,12-18,21H2
• InChIKey: UDVPZLXASZDGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(cyclohex-1-en-1-yl)acetyl]-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-[2-(cyclohex-1-en-1-yl)acetyl]-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(1-cyclohexen-1-ylacetyl)-3-(3-fluorophenyl)-1-[2-(1-piperidinyl)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.78884935
• LogD (pH = 7.4): 2.5628068
• Log P: 3.4487932
• 摩尔折射率: 140.4205 cm^3
• 极化性: 52.704296 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.42
• LOG S: -5.59
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6