N-cyclopropyl-2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 706978
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)c1nccc(c1)C(=O)NC1CC1)OC
• InChI: InChI=1S/C21H25N3O3/c1-26-17-5-6-19(27-2)18(12-17)15-8-10-24(13-15)20-11-14(7-9-22-20)21(25)23-16-3-4-16/h5-7,9,11-12,15-16H,3-4,8,10,13H2,1-2H3,(H,23,25)
• InChIKey: FJOISNLJEXHFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.412292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5272927
• LogD (pH = 7.4): 2.5863757
• Log P: 2.5871873
• 摩尔折射率: 104.8635 cm^3
• 极化性: 39.392975 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.45
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6