N-cyclopropyl-2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]acetamide

• ChemBase编号: 645535
• 分子式: C19H26FN3O4
• 平均质量: 379.4258432
• 单一同位素质量: 379.19073455
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCC(=O)NC1CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCC(=O)NC1CC1)F
• InChI: InChI=1S/C19H26FN3O4/c1-27-15-5-6-16(20)13(9-15)11-23-8-2-7-19(26,18(23)25)12-21-10-17(24)22-14-3-4-14/h5-6,9,14,21,26H,2-4,7-8,10-12H2,1H3,(H,22,24)
• InChIKey: BQMPURAPLRFGLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]acetamide
• IUPAC传统名: N-cyclopropyl-2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]acetamide
• 别名: N~1~-cyclopropyl-N~2~-{[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.447457
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.313553
• LogD (pH = 7.4): -0.5931812
• Log P: -0.001090887
• 摩尔折射率: 97.2438 cm^3
• 极化性: 37.793144 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.11
• LOG S: -3.18
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8