N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 504857
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H29FN4O2/c1-17-9-10-18(14-22(17)29-13-11-26-24(29)31)23(30)27(2)20-7-5-12-28(16-20)15-19-6-3-4-8-21(19)25/h3-4,6,8-10,14,20H,5,7,11-13,15-16H2,1-2H3,(H,26,31)
• InChIKey: MTKXDIRRSFTZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,4-dimethyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1215513
• LogD (pH = 7.4): 2.685438
• Log P: 2.9564257
• 摩尔折射率: 119.6136 cm^3
• 极化性: 44.99514 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.07
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5