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

• ChemBase编号: 555629
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: n1c(noc1CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1)c1ccccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C24H35N5O2/c1-2-29-14-6-9-21(29)17-25-22(30)11-10-19-12-15-28(16-13-19)18-23-26-24(27-31-23)20-7-4-3-5-8-20/h3-5,7-8,19,21H,2,6,9-18H2,1H3,(H,25,30)
• InChIKey: FAESITWDVVZUIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.660072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.205723
• LogD (pH = 7.4): 1.216222
• Log P: 3.1472013
• 摩尔折射率: 134.2107 cm^3
• 极化性: 47.98298 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.17
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 8