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

• ChemBase编号: 761758
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(c2cnccc2)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)c1cccnc1
• InChI: InChI=1S/C21H21N3O2/c1-26-19-9-6-16(7-10-19)4-2-13-23-21(25)18-8-11-20(24-15-18)17-5-3-12-22-14-17/h3,5-12,14-15H,2,4,13H2,1H3,(H,23,25)
• InChIKey: GVSGDJBOKBBREE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.895315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9221878
• LogD (pH = 7.4): 2.9450238
• Log P: 2.9453247
• 摩尔折射率: 100.9153 cm^3
• 极化性: 39.97532 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.33
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7