6-(6-hydroxypyridine-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: 571073
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1cnc(cc1)O)C2)c1ccncc1)CCN1CCCCC1
• Canonical SMILES: Oc1ccc(cn1)C(=O)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1
• InChI: InChI=1S/C26H29N5O3/c32-24-5-4-20(17-28-24)25(33)30-13-8-23-21(18-30)16-22(19-6-9-27-10-7-19)26(34)31(23)15-14-29-11-2-1-3-12-29/h4-7,9-10,16-17H,1-3,8,11-15,18H2,(H,28,32)
• InChIKey: SMERZNQXMOWRRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6-hydroxypyridine-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-(6-hydroxypyridine-3-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(6-hydroxy-3-pyridinyl)carbonyl]-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

• Acid pKa: 10.274002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5520381
• LogD (pH = 7.4): 0.2360777
• Log P: 1.1192888
• 摩尔折射率: 132.2279 cm^3
• 极化性: 49.328823 Å^3
• 极化表面积: 89.87 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: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.17
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5