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

• ChemBase编号: 827307
• 分子式: C26H32FN3O3
• 平均质量: 453.5489832
• 单一同位素质量: 453.24277012
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1OCCC1)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)C1CCCO1
• InChI: InChI=1S/C26H32FN3O3/c27-21-7-4-6-19(16-21)22-17-20-18-29(26(32)24-8-5-15-33-24)12-9-23(20)30(25(22)31)14-13-28-10-2-1-3-11-28/h4,6-7,16-17,24H,1-3,5,8-15,18H2
• InChIKey: YXMRBOFAAJSHRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-6-(oxolane-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-(oxolane-2-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-1-[2-(1-piperidinyl)ethyl]-6-(tetrahydro-2-furanylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 19.905304
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6640417
• LogD (pH = 7.4): 1.1099148
• Log P: 1.9959011
• 摩尔折射率: 127.5329 cm^3
• 极化性: 48.13086 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.02
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5