N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 345313
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(noc1Cc1ccccc1)CNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-23-11-5-8-16(14-23)9-10-18(24)20-13-17-21-19(25-22-17)12-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,20,24)
• InChIKey: OVNFBPZIFOECFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.14315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9189053
• LogD (pH = 7.4): 0.70006204
• Log P: 2.3965135
• 摩尔折射率: 98.09 cm^3
• 极化性: 37.21259 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: 1.65
• LOG S: -3.11
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7