2-(dimethylamino)-2-(2-fluorophenyl)-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide

• ChemBase编号: 527515
• 分子式: C20H29FN4O2
• 平均质量: 376.4682632
• 单一同位素质量: 376.22745441
• SMILES: C(=O)(N1CCC(NC(=O)C(c2c(F)cccc2)N(C)C)CC1)N1CCCC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NC1CCN(CC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C20H29FN4O2/c1-23(2)18(16-7-3-4-8-17(16)21)19(26)22-15-9-13-25(14-10-15)20(27)24-11-5-6-12-24/h3-4,7-8,15,18H,5-6,9-14H2,1-2H3,(H,22,26)
• InChIKey: XBEKIAUYHMWXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[1-(1-pyrrolidinylcarbonyl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.393108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12787808
• LogD (pH = 7.4): 0.9084634
• Log P: 0.9373221
• 摩尔折射率: 103.0993 cm^3
• 极化性: 39.409435 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.61
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4