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

• ChemBase编号: 438352
• 分子式: C25H30FN7O2
• 平均质量: 479.5498032
• 单一同位素质量: 479.24450146
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)CCn1nnnc1)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C25H30FN7O2/c26-21-6-4-5-19(15-21)22-16-20-17-31(24(34)8-12-32-18-27-28-29-32)11-7-23(20)33(25(22)35)14-13-30-9-2-1-3-10-30/h4-6,15-16,18H,1-3,7-14,17H2
• InChIKey: RBPVXUJYVUDYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-6-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-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-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-1-[2-(1-piperidinyl)ethyl]-6-[3-(1H-tetrazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8166207
• LogD (pH = 7.4): -0.042663943
• Log P: 0.84332234
• 摩尔折射率: 145.4681 cm^3
• 极化性: 49.179005 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.94
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 7