N-[(3,4-difluorophenyl)methyl]-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 515068
• 分子式: C19H24F2N4O2
• 平均质量: 378.4162664
• 单一同位素质量: 378.18673247
• SMILES: n1c(onc1C)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1onc(n1)C
• InChI: InChI=1S/C19H24F2N4O2/c1-13-23-19(27-24-13)12-25-8-2-3-14(11-25)5-7-18(26)22-10-15-4-6-16(20)17(21)9-15/h4,6,9,14H,2-3,5,7-8,10-12H2,1H3,(H,22,26)
• InChIKey: UPPVEKHLOLTHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.775795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0119144
• LogD (pH = 7.4): 2.4367363
• Log P: 2.6101785
• 摩尔折射率: 98.4135 cm^3
• 极化性: 36.64571 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.39
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7