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

• ChemBase编号: 562972
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C(=O)CCc1ncccc1)c1ccncc1)CCN1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1)CCc1ccccn1
• InChI: InChI=1S/C28H33N5O2/c34-27(8-7-24-6-2-3-12-30-24)32-17-11-26-23(21-32)20-25(22-9-13-29-14-10-22)28(35)33(26)19-18-31-15-4-1-5-16-31/h2-3,6,9-10,12-14,20H,1,4-5,7-8,11,15-19,21H2
• InChIKey: DFXSCRULQWSGPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-1-yl)ethyl]-6-[3-(pyridin-2-yl)propanoyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-[2-(piperidin-1-yl)ethyl]-6-[3-(pyridin-2-yl)propanoyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-[2-(1-piperidinyl)ethyl]-3-(4-pyridinyl)-6-[3-(2-pyridinyl)propanoyl]-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): -1.5905322
• LogD (pH = 7.4): 0.24336943
• Log P: 1.1270466
• 摩尔折射率: 138.1621 cm^3
• 极化性: 52.61506 Å^3
• 极化表面积: 69.64 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: 1.09
• LOG S: -3.67
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7