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

• ChemBase编号: 572637
• 分子式: C30H31FN4O2
• 平均质量: 498.5911432
• 单一同位素质量: 498.24310447
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1cc3[nH]ccc3cc1)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C30H31FN4O2/c31-25-6-4-5-22(17-25)26-18-24-20-34(29(36)23-8-7-21-9-11-32-27(21)19-23)14-10-28(24)35(30(26)37)16-15-33-12-2-1-3-13-33/h4-9,11,17-19,32H,1-3,10,12-16,20H2
• InChIKey: VSDXALMIFRMQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-6-(1H-indole-6-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-6-(1H-indole-6-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-6-(1H-indol-6-ylcarbonyl)-1-[2-(1-piperidinyl)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 61.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.79
• LOG S: -6.49

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.052468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8452624
• LogD (pH = 7.4): 2.619219
• Log P: 3.5052054
• 摩尔折射率: 145.5502 cm^3
• 极化性: 55.366768 Å^3
• 极化表面积: 59.65 Å^2