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

• ChemBase编号: 327761
• 分子式: C26H29FN4O2S
• 平均质量: 480.5974632
• 单一同位素质量: 480.19952541
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1nc(sc1)C)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C26H29FN4O2S/c1-18-28-23(17-34-18)26(33)30-11-8-24-20(16-30)15-22(19-6-5-7-21(27)14-19)25(32)31(24)13-12-29-9-3-2-4-10-29/h5-7,14-15,17H,2-4,8-13,16H2,1H3
• InChIKey: CZBHQADTTWPAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-6-(2-methyl-1,3-thiazole-4-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-methyl-1,3-thiazole-4-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-6-[(2-methyl-1,3-thiazol-4-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): -0.085794605
• LogD (pH = 7.4): 1.6881648
• Log P: 2.5741513
• 摩尔折射率: 133.7408 cm^3
• 极化性: 49.744286 Å^3
• 极化表面积: 56.75 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: 3.72
• LOG S: -4.83
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5