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

• ChemBase编号: 862797
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NCc2ccccc2)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)NCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-25-14-6-5-9-19(25)12-13-22-21(26)18-10-11-20(24-16-18)23-15-17-7-3-2-4-8-17/h2-4,7-8,10-11,16,19H,5-6,9,12-15H2,1H3,(H,22,26)(H,23,24)
• InChIKey: MTGRSBGBLWZMDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzylamino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(benzylamino)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-(benzylamino)-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.633644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7845216
• LogD (pH = 7.4): 0.81268585
• Log P: 2.610336
• 摩尔折射率: 107.6928 cm^3
• 极化性: 40.372612 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 3.89
• LOG S: -4.59
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7