N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase编号: 405137
• 分子式: C22H32FN3O3
• 平均质量: 405.5061832
• 单一同位素质量: 405.24277012
• SMILES: C(=O)(CC1NC(=O)CC1)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)CC1CCC(=O)N1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H32FN3O3/c1-29-13-12-26(22(28)14-19-6-7-21(27)24-19)15-17-8-10-25(11-9-17)16-18-4-2-3-5-20(18)23/h2-5,17,19H,6-16H2,1H3,(H,24,27)
• InChIKey: ZYHLVVXPIDJVJI-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-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-2-(5-oxo-2-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.478355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3465863
• LogD (pH = 7.4): 0.41999853
• Log P: 1.1431698
• 摩尔折射率: 110.4693 cm^3
• 极化性: 42.650177 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -1.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8