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

• ChemBase编号: 538449
• 分子式: C26H30FN5O2
• 平均质量: 463.5471032
• 单一同位素质量: 463.23835345
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1n(ncc1)C)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C26H30FN5O2/c1-29-24(8-10-28-29)26(34)31-13-9-23-20(18-31)17-22(19-6-5-7-21(27)16-19)25(33)32(23)15-14-30-11-3-2-4-12-30/h5-8,10,16-17H,2-4,9,11-15,18H2,1H3
• InChIKey: PENQJLDZPLDJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-6-(1-methyl-1H-pyrazole-5-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-(2-methylpyrazole-3-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-6-[(1-methyl-1H-pyrazol-5-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9056531
• LogD (pH = 7.4): 0.868318
• Log P: 1.7543045
• 摩尔折射率: 143.2446 cm^3
• 极化性: 48.758545 Å^3
• 极化表面积: 61.68 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: 3.12
• LOG S: -4.68
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 5