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

• ChemBase编号: 439521
• 分子式: C28H33FN4O2
• 平均质量: 476.5856232
• 单一同位素质量: 476.25875454
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(cc([nH]1)C)C)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C28H33FN4O2/c1-19-15-20(2)30-26(19)28(35)32-12-9-25-22(18-32)17-24(21-7-6-8-23(29)16-21)27(34)33(25)14-13-31-10-4-3-5-11-31/h6-8,15-17,30H,3-5,9-14,18H2,1-2H3
• InChIKey: FPFBZWZPDMGZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-(3-fluorophenyl)-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: 15.069949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45936832
• LogD (pH = 7.4): 2.233325
• Log P: 3.1193113
• 摩尔折射率: 139.2909 cm^3
• 极化性: 51.405327 Å^3
• 极化表面积: 59.65 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: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -6.61
• 极化表面积: 61.34 Å^2
• 可自由旋转的化学键: 5