2-(4-fluorophenyl)-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 436340
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)Cc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H23FN4O/c1-13-20-10-17(22-13)12-23-7-6-15(11-23)9-21-18(24)8-14-2-4-16(19)5-3-14/h2-5,10,15H,6-9,11-12H2,1H3,(H,20,22)(H,21,24)
• InChIKey: MGAWNKSYBJITAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2-(4-fluorophenyl)-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.4306345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0455413
• LogD (pH = 7.4): 0.5390254
• Log P: 1.0653641
• 摩尔折射率: 91.3561 cm^3
• 极化性: 34.89851 Å^3
• 极化表面积: 61.02 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: -0.13
• LOG S: -2.81
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6