N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2-oxoimidazolidine-4-carboxamide

• ChemBase编号: 585341
• 分子式: C20H29FN4O3
• 平均质量: 392.4676632
• 单一同位素质量: 392.22236903
• SMILES: C1(NC(=O)NC1)C(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CNC(=O)N1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H29FN4O3/c1-28-11-10-25(19(26)18-12-22-20(27)23-18)13-15-6-8-24(9-7-15)14-16-4-2-3-5-17(16)21/h2-5,15,18H,6-14H2,1H3,(H2,22,23,27)
• InChIKey: OUDNGZIEZPEGLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2-oxoimidazolidine-4-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2-oxoimidazolidine-4-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N-(2-methoxyethyl)-2-oxoimidazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.480271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9398068
• LogD (pH = 7.4): -0.17322278
• Log P: 0.5499489
• 摩尔折射率: 104.5541 cm^3
• 极化性: 40.133896 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.49
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8