6-[(4-methoxyphenyl)methyl]-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: 530437
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1ccc(cc1)OC)c1ccncc1)CCN1CCCCC1
• Canonical SMILES: COc1ccc(cc1)CN1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1
• InChI: InChI=1S/C28H34N4O2/c1-34-25-7-5-22(6-8-25)20-31-16-11-27-24(21-31)19-26(23-9-12-29-13-10-23)28(33)32(27)18-17-30-14-3-2-4-15-30/h5-10,12-13,19H,2-4,11,14-18,20-21H2,1H3
• InChIKey: OGZCEWBHYQXBKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(4-methoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9737746
• LogD (pH = 7.4): 1.3762845
• Log P: 2.531802
• 摩尔折射率: 138.2245 cm^3
• 极化性: 52.678825 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -2.8
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6