1-methyl-6-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 330209
• 分子式: C22H20F3N3O2
• 平均质量: 415.4083096
• 单一同位素质量: 415.15076156
• SMILES: c12c(n(c(=O)c(c1)c1ccc(OC(F)(F)F)cc1)C)CCN(C2)Cc1ccncc1
• Canonical SMILES: Cn1c2CCN(Cc2cc(c1=O)c1ccc(cc1)OC(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C22H20F3N3O2/c1-27-20-8-11-28(13-15-6-9-26-10-7-15)14-17(20)12-19(21(27)29)16-2-4-18(5-3-16)30-22(23,24)25/h2-7,9-10,12H,8,11,13-14H2,1H3
• InChIKey: WLMFSYFKQOJDRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-methyl-6-(pyridin-4-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-methyl-6-(4-pyridinylmethyl)-3-[4-(trifluoromethoxy)phenyl]-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): 1.468211
• LogD (pH = 7.4): 3.0053818
• Log P: 3.2515743
• 摩尔折射率: 104.6705 cm^3
• 极化性: 39.999367 Å^3
• 极化表面积: 45.67 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: 3.49
• LOG S: -3.98
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4