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

• ChemBase编号: 357961
• 分子式: C27H31FN4O2S
• 平均质量: 494.6240432
• 单一同位素质量: 494.21517547
• SMILES: c1(C(=O)N2Cc3c(n(c(=O)c(c3)c3cc(F)ccc3)CCN3CCCCC3)CC2)c(nc(s1)C)C
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C27H31FN4O2S/c1-18-25(35-19(2)29-18)27(34)31-12-9-24-21(17-31)16-23(20-7-6-8-22(28)15-20)26(33)32(24)14-13-30-10-4-3-5-11-30/h6-8,15-16H,3-5,9-14,17H2,1-2H3
• InChIKey: REHLJLPOYQOXNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-(3-fluorophenyl)-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): -0.2079211
• LogD (pH = 7.4): 1.566123
• Log P: 2.4521105
• 摩尔折射率: 138.4884 cm^3
• 极化性: 51.50259 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: 4.22
• LOG S: -5.35
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5