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

• ChemBase编号: 331502
• 分子式: C27H32FN3O4
• 平均质量: 481.5590832
• 单一同位素质量: 481.23768474
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1=C(OCCO1)C)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C27H32FN3O4/c1-19-25(35-15-14-34-19)27(33)30-11-8-24-21(18-30)17-23(20-6-5-7-22(28)16-20)26(32)31(24)13-12-29-9-3-2-4-10-29/h5-7,16-17H,2-4,8-15,18H2,1H3
• InChIKey: UAIWUINDXMOAKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-6-(3-methyl-5,6-dihydro-1,4-dioxine-2-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-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-6-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3339825
• LogD (pH = 7.4): 0.43997467
• Log P: 1.325961
• 摩尔折射率: 135.7385 cm^3
• 极化性: 50.435173 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.54
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5