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

• ChemBase编号: 393323
• 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)c1cn(nc1)C(C)C)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C28H34FN5O2/c1-20(2)34-19-23(17-30-34)27(35)32-12-9-26-22(18-32)16-25(21-7-6-8-24(29)15-21)28(36)33(26)14-13-31-10-4-3-5-11-31/h6-8,15-17,19-20H,3-5,9-14,18H2,1-2H3
• InChIKey: YHBDMFBGQNERHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-6-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-6-(1-isopropylpyrazole-4-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-6-[(1-isopropyl-1H-pyrazol-4-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.05226848
• LogD (pH = 7.4): 1.7217
• Log P: 2.6076863
• 摩尔折射率: 152.5345 cm^3
• 极化性: 52.431988 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.35
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 5