3-(1-{2-[carbamoyl(methyl)amino]acetyl}piperidin-3-yl)-N-[(3,4-difluorophenyl)methyl]propanamide

• ChemBase编号: 862112
• 分子式: C19H26F2N4O3
• 平均质量: 396.4315464
• 单一同位素质量: 396.19729715
• SMILES: N1(C(=O)CN(C(=O)N)C)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CN(C(=O)N)C
• InChI: InChI=1S/C19H26F2N4O3/c1-24(19(22)28)12-18(27)25-8-2-3-13(11-25)5-7-17(26)23-10-14-4-6-15(20)16(21)9-14/h4,6,9,13H,2-3,5,7-8,10-12H2,1H3,(H2,22,28)(H,23,26)
• InChIKey: GCXIQUVVWNDMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[carbamoyl(methyl)amino]acetyl}piperidin-3-yl)-N-[(3,4-difluorophenyl)methyl]propanamide
• IUPAC传统名: 3-(1-{2-[carbamoyl(methyl)amino]acetyl}piperidin-3-yl)-N-[(3,4-difluorophenyl)methyl]propanamide
• 别名: 3-{1-[N-(aminocarbonyl)-N-methylglycyl]piperidin-3-yl}-N-(3,4-difluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.186126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41275597
• LogD (pH = 7.4): 0.412756
• Log P: 0.41275606
• 摩尔折射率: 99.8815 cm^3
• 极化性: 37.787334 Å^3
• 极化表面积: 95.74 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: 0.03
• LOG S: -3.43
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 7