6-(1-ethyl-1H-pyrazole-4-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 833831
• 分子式: C27H32FN5O2
• 平均质量: 477.5736832
• 单一同位素质量: 477.25400351
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1cn(nc1)CC)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1cccc(c1)F
• InChI: InChI=1S/C27H32FN5O2/c1-2-32-19-22(17-29-32)26(34)31-12-9-25-21(18-31)16-24(20-7-6-8-23(28)15-20)27(35)33(25)14-13-30-10-4-3-5-11-30/h6-8,15-17,19H,2-5,9-14,18H2,1H3
• InChIKey: UQFSDIGTCGJGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-ethyl-1H-pyrazole-4-carbonyl)-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-(1-ethylpyrazole-4-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46884432
• LogD (pH = 7.4): 1.3051249
• Log P: 2.1911113
• 摩尔折射率: 148.1157 cm^3
• 极化性: 50.594177 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.88
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 5