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

• ChemBase编号: 345919
• 分子式: C18H24F2N4O3
• 平均质量: 382.4049664
• 单一同位素质量: 382.18164709
• SMILES: N1(C(=O)CNC(=O)N)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CNC(=O)N
• InChI: InChI=1S/C18H24F2N4O3/c19-14-5-3-13(8-15(14)20)9-22-16(25)6-4-12-2-1-7-24(11-12)17(26)10-23-18(21)27/h3,5,8,12H,1-2,4,6-7,9-11H2,(H,22,25)(H3,21,23,27)
• InChIKey: JAZZLOPTENXMRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.163987
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.18907991
• LogD (pH = 7.4): 0.18907993
• Log P: 0.18908
• 摩尔折射率: 94.9848 cm^3
• 极化性: 35.966663 Å^3
• 极化表面积: 104.53 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 3
• Log P: 0.09
• LOG S: -3.38
• 极化表面积: 104.53 Å^2