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

• ChemBase编号: 322473
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)NCC2CN(CCC2)C)cc1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C19H24N4O2/c1-23-10-2-3-13(12-23)11-20-18(24)15-6-4-14(5-7-15)17-21-19(25-22-17)16-8-9-16/h4-7,13,16H,2-3,8-12H2,1H3,(H,20,24)
• InChIKey: SWGHOKSEAMNTDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6054511
• LogD (pH = 7.4): 1.0898333
• Log P: 2.5932012
• 摩尔折射率: 108.0705 cm^3
• 极化性: 36.9534 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.86
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5