N-[3-(4-methoxyphenyl)propyl]-6-[(oxan-3-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 559792
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(NC2COCCC2)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)NC1CCCOC1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-9-6-16(7-10-19)4-2-12-22-21(25)17-8-11-20(23-14-17)24-18-5-3-13-27-15-18/h6-11,14,18H,2-5,12-13,15H2,1H3,(H,22,25)(H,23,24)
• InChIKey: CDGIBADDNKCCFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.632368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.497968
• LogD (pH = 7.4): 2.6140287
• Log P: 2.6157463
• 摩尔折射率: 107.07 cm^3
• 极化性: 40.210934 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.7
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 8