N-cyclopropyl-2-[({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]acetamide

• ChemBase编号: 541931
• 分子式: C18H23F2N3O3
• 平均质量: 367.3903264
• 单一同位素质量: 367.17074805
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H23F2N3O3/c19-14-4-1-3-12(16(14)20)10-23-8-2-7-18(26,17(23)25)11-21-9-15(24)22-13-5-6-13/h1,3-4,13,21,26H,2,5-11H2,(H,22,24)
• InChIKey: JVIQPZGEMSGKOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]acetamide
• IUPAC传统名: N-cyclopropyl-2-[({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]acetamide
• 别名: N~1~-cyclopropyl-N~2~-{[1-(2,3-difluorobenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.447316
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0131798
• LogD (pH = 7.4): -0.29280803
• Log P: 0.2992823
• 摩尔折射率: 90.997 cm^3
• 极化性: 34.997337 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: -0.13
• LOG S: -3.08
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7