6-(2,5-dimethylfuran-3-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 429651
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(C(=O)N2Cc3c(n(c(=O)c(c3)c3ccncc3)CCN3CCCCC3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1)C
• InChI: InChI=1S/C27H32N4O3/c1-19-16-23(20(2)34-19)26(32)30-13-8-25-22(18-30)17-24(21-6-9-28-10-7-21)27(33)31(25)15-14-29-11-4-3-5-12-29/h6-7,9-10,16-17H,3-5,8,11-15,18H2,1-2H3
• InChIKey: PUTLMKNQPIIMHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(2,5-dimethyl-3-furoyl)-1-[2-(1-piperidinyl)ethyl]-3-(4-pyridinyl)-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): -1.085982
• LogD (pH = 7.4): 0.7023752
• Log P: 1.5854372
• 摩尔折射率: 134.9032 cm^3
• 极化性: 50.014732 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.14
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 5