N-cyclohexyl-3-[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]propanamide

• ChemBase编号: 782690
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCCC(=O)NC1CCCCC1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCC(=O)NC1CCCCC1)C
• InChI: InChI=1S/C19H28FN3O2/c1-23(2)18(14-8-10-15(20)11-9-14)19(25)21-13-12-17(24)22-16-6-4-3-5-7-16/h8-11,16,18H,3-7,12-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: PIZWXBCUVXWQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]propanamide
• IUPAC传统名: N-cyclohexyl-3-[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]propanamide
• 别名: N~1~-cyclohexyl-N~3~-[(dimethylamino)(4-fluorophenyl)acetyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.757454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.571681
• LogD (pH = 7.4): 1.9452922
• Log P: 2.0950177
• 摩尔折射率: 95.883 cm^3
• 极化性: 37.14598 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.58
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7