N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 564478
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C21H26FN3O2/c1-16-5-4-6-21(27)25(16)14-11-20(26)23-15-19(24-12-2-3-13-24)17-7-9-18(22)10-8-17/h4-10,19H,2-3,11-15H2,1H3,(H,23,26)
• InChIKey: UTHMCARKAJREDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.148926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37918288
• LogD (pH = 7.4): 1.3579435
• Log P: 1.9257243
• 摩尔折射率: 106.3233 cm^3
• 极化性: 39.61067 Å^3
• 极化表面积: 52.65 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: 1.6
• LOG S: -3.27
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7