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

• ChemBase编号: 412142
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1c(noc1C1CCCC1)CN1CC(CNC(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(CCc1ccccc1)NCC1CCCN(C1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C23H32N4O2/c28-22(13-12-18-7-2-1-3-8-18)24-15-19-9-6-14-27(16-19)17-21-25-23(29-26-21)20-10-4-5-11-20/h1-3,7-8,19-20H,4-6,9-17H2,(H,24,28)
• InChIKey: WXINOHAVOKCIBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.250293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.071839
• LogD (pH = 7.4): 3.7499058
• Log P: 3.7712905
• 摩尔折射率: 114.6371 cm^3
• 极化性: 43.85003 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 3.09
• LOG S: -4.73
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8