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

• ChemBase编号: 399685
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1noc(c1)C)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C26H29FN4O3/c1-18-14-23(28-34-18)26(33)30-11-8-24-20(17-30)16-22(19-6-5-7-21(27)15-19)25(32)31(24)13-12-29-9-3-2-4-10-29/h5-7,14-16H,2-4,8-13,17H2,1H3
• InChIKey: BZSRQFRRMMTMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-6-(5-methyl-1,2-oxazole-3-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-(5-methyl-1,2-oxazole-3-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-6-[(5-methyl-3-isoxazolyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30354244
• LogD (pH = 7.4): 1.470414
• Log P: 2.3564005
• 摩尔折射率: 130.6834 cm^3
• 极化性: 47.958153 Å^3
• 极化表面积: 69.89 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: 3.26
• LOG S: -4.57
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 5