N-[3-(4-methoxyphenyl)propyl]-6-(1,2,3,6-tetrahydropyridin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 535438
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(ncc(C(=O)NCCCc2ccc(cc2)OC)cc1)N1CC=CCC1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCC=CC1
• InChI: InChI=1S/C21H25N3O2/c1-26-19-10-7-17(8-11-19)6-5-13-22-21(25)18-9-12-20(23-16-18)24-14-3-2-4-15-24/h2-3,7-12,16H,4-6,13-15H2,1H3,(H,22,25)
• InChIKey: OOJAZWPNIUXUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-6-(1,2,3,6-tetrahydropyridin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(3,6-dihydro-2H-pyridin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-3,6-dihydro-2H-1,2'-bipyridine-5'-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3950198
• LogD (pH = 7.4): 3.475636
• Log P: 3.4767747
• 摩尔折射率: 106.1547 cm^3
• 极化性: 39.274624 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.86
• LOG S: -5.06
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7