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

• ChemBase编号: 753209
• 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(NC2CCOCC2)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)NC1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-7-4-16(5-8-19)3-2-12-22-21(25)17-6-9-20(23-15-17)24-18-10-13-27-14-11-18/h4-9,15,18H,2-3,10-14H2,1H3,(H,22,25)(H,23,24)
• InChIKey: MNZVWQOOXLUOFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.636502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0355074
• LogD (pH = 7.4): 2.1565402
• Log P: 2.1583433
• 摩尔折射率: 107.2908 cm^3
• 极化性: 40.211 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: 3.26
• LOG S: -4.68
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 8