2-cyclopropyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide

• ChemBase编号: 338632
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 290.17944159
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CC2CC2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CC1CC1
• InChI: InChI=1S/C17H23FN2O/c18-16-6-2-1-4-14(16)11-20-9-3-5-15(12-20)19-17(21)10-13-7-8-13/h1-2,4,6,13,15H,3,5,7-12H2,(H,19,21)
• InChIKey: DPLDUOFLBBUBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-cyclopropyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• 别名: 2-cyclopropyl-N-[1-(2-fluorobenzyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.074318
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7391396
• LogD (pH = 7.4): 2.2703135
• Log P: 2.5131695
• 摩尔折射率: 81.3962 cm^3
• 极化性: 31.511553 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.78
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5