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

• ChemBase编号: 554892
• 分子式: C28H34FN5O2
• 平均质量: 491.6002632
• 单一同位素质量: 491.26965357
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1cc(n[nH]1)C(C)C)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C28H34FN5O2/c1-19(2)24-17-25(31-30-24)28(36)33-12-9-26-21(18-33)16-23(20-7-6-8-22(29)15-20)27(35)34(26)14-13-32-10-4-3-5-11-32/h6-8,15-17,19H,3-5,9-14,18H2,1-2H3,(H,30,31)
• InChIKey: HCMANCQWTIMETA-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-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-6-(5-isopropyl-2H-pyrazole-3-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-6-[(3-isopropyl-1H-pyrazol-5-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

• Acid pKa: 9.731141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34556848
• LogD (pH = 7.4): 2.1176336
• Log P: 2.8639147
• 摩尔折射率: 141.8215 cm^3
• 极化性: 52.433743 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.43
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 5