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

• ChemBase编号: 774473
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)C(CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCCC1C
• InChI: InChI=1S/C21H27N3O2/c1-16-5-4-14-24(16)20-12-9-18(15-23-20)21(25)22-13-3-6-17-7-10-19(26-2)11-8-17/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,22,25)
• InChIKey: CZWKHCWQHANLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-6-(2-methylpyrrolidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-6-(2-methylpyrrolidin-1-yl)pyridine-3-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-6-(2-methylpyrrolidin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5707564
• LogD (pH = 7.4): 3.6536214
• Log P: 3.6547954
• 摩尔折射率: 105.0099 cm^3
• 极化性: 39.515224 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: 4.11
• LOG S: -5.29
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7