3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-6-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 335188
• 分子式: C25H29FN6O2
• 平均质量: 464.5351632
• 单一同位素质量: 464.23360242
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)Cn1ncnc1)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)Cn1cncn1
• InChI: InChI=1S/C25H29FN6O2/c26-21-6-4-5-19(13-21)22-14-20-15-30(24(33)16-31-18-27-17-28-31)10-7-23(20)32(25(22)34)12-11-29-8-2-1-3-9-29/h4-6,13-14,17-18H,1-3,7-12,15-16H2
• InChIKey: XBVSQEBYACBDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-6-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-6-[2-(1,2,4-triazol-1-yl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-1-[2-(1-piperidinyl)ethyl]-6-(1H-1,2,4-triazol-1-ylacetyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6919633
• LogD (pH = 7.4): 0.082195275
• Log P: 0.9681842
• 摩尔折射率: 141.3696 cm^3
• 极化性: 48.180347 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.0
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 6