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

• ChemBase编号: 732971
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NC2CCOCC2)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)NC1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-23-11-3-2-4-17(23)7-10-20-19(24)15-5-6-18(21-14-15)22-16-8-12-25-13-9-16/h5-6,14,16-17H,2-4,7-13H2,1H3,(H,20,24)(H,21,22)
• InChIKey: UXIHQINYKGEOBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[(oxan-4-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(oxan-4-ylamino)pyridine-3-carboxamide
• 别名: N-[2-(1-methyl-2-piperidinyl)ethyl]-6-(tetrahydro-2H-pyran-4-ylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.635856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5503848
• LogD (pH = 7.4): -0.95074034
• Log P: 0.84704894
• 摩尔折射率: 101.5557 cm^3
• 极化性: 38.10652 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 2.07
• LOG S: -3.47
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6