N'-(3-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butanediamide

• ChemBase编号: 326362
• 分子式: C16H22FN3O2
• 平均质量: 307.3631832
• 单一同位素质量: 307.16960518
• SMILES: N1(CC(CNC(=O)CCC(=O)Nc2cc(F)ccc2)CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)CCC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C16H22FN3O2/c1-20-8-7-12(11-20)10-18-15(21)5-6-16(22)19-14-4-2-3-13(17)9-14/h2-4,9,12H,5-8,10-11H2,1H3,(H,18,21)(H,19,22)
• InChIKey: JBESYFLIXSVKBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butanediamide
• IUPAC传统名: N'-(3-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]succinamide
• 别名: N-(3-fluorophenyl)-N'-[(1-methylpyrrolidin-3-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.610898
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.54738
• LogD (pH = 7.4): -0.97988445
• Log P: 0.67964923
• 摩尔折射率: 84.3189 cm^3
• 极化性: 31.633972 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.37
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6