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

• ChemBase编号: 560971
• 分子式: C26H30N4O2S
• 平均质量: 462.607
• 单一同位素质量: 462.20894722
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)Cc1sccc1)C2)c1ccncc1)CCN1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1)Cc1cccs1
• InChI: InChI=1S/C26H30N4O2S/c31-25(18-22-5-4-16-33-22)29-13-8-24-21(19-29)17-23(20-6-9-27-10-7-20)26(32)30(24)15-14-28-11-2-1-3-12-28/h4-7,9-10,16-17H,1-3,8,11-15,18-19H2
• InChIKey: SKDREAAWFQMSGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-6-[2-(thiophen-2-yl)acetyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-6-[2-(thiophen-2-yl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-[2-(1-piperidinyl)ethyl]-3-(4-pyridinyl)-6-(2-thienylacetyl)-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): -0.73230344
• LogD (pH = 7.4): 1.0560538
• Log P: 1.9391158
• 摩尔折射率: 133.0317 cm^3
• 极化性: 50.321636 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.82
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6