N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(pyridin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 794082
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(cc1)c1ccncc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)c1ccncc1
• InChI: InChI=1S/C19H24N4O/c1-23-13-3-2-4-17(23)9-12-21-19(24)16-5-6-18(22-14-16)15-7-10-20-11-8-15/h5-8,10-11,14,17H,2-4,9,12-13H2,1H3,(H,21,24)
• InChIKey: CBWCOXBSEBBQDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(pyridin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(pyridin-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(1-methylpiperidin-2-yl)ethyl]-2,4'-bipyridine-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 95.1802 cm^3
• 极化性: 37.868725 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.9446745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6564953
• LogD (pH = 7.4): -0.12990466
• Log P: 1.6340305

Provided by Chembridge

• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.08