N-[2-(4-methylpiperidin-1-yl)ethyl]-1,8-naphthyridine-2-carboxamide

• ChemBase编号: 581822
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c2ncccc2ccc1C(=O)NCCN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)CCNC(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C17H22N4O/c1-13-6-10-21(11-7-13)12-9-19-17(22)15-5-4-14-3-2-8-18-16(14)20-15/h2-5,8,13H,6-7,9-12H2,1H3,(H,19,22)
• InChIKey: OKQRKSSLVBVCQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylpiperidin-1-yl)ethyl]-1,8-naphthyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-methylpiperidin-1-yl)ethyl]-1,8-naphthyridine-2-carboxamide
• 别名: N-[2-(4-methylpiperidin-1-yl)ethyl]-1,8-naphthyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.514402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78040224
• LogD (pH = 7.4): 0.9937317
• Log P: 1.854429
• 摩尔折射率: 87.708 cm^3
• 极化性: 33.747253 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4