6-(2-methoxy-2-phenylacetyl)-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: 774381
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C(c1ccccc1)OC)C2)c1ccncc1)CCN1CCCCC1
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1)c1ccccc1
• InChI: InChI=1S/C29H34N4O3/c1-36-27(23-8-4-2-5-9-23)29(35)32-17-12-26-24(21-32)20-25(22-10-13-30-14-11-22)28(34)33(26)19-18-31-15-6-3-7-16-31/h2,4-5,8-11,13-14,20,27H,3,6-7,12,15-19,21H2,1H3
• InChIKey: YYORYMGWVWGIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxy-2-phenylacetyl)-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-methoxy-2-phenylacetyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[methoxy(phenyl)acetyl]-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): -0.71721673
• LogD (pH = 7.4): 1.0711404
• Log P: 1.9542024
• 摩尔折射率: 142.2312 cm^3
• 极化性: 54.200634 Å^3
• 极化表面积: 65.98 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: 4.01
• LOG S: -2.67
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6