1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 693374
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(oc(nn1)C1CC1)N1CCC(C(=O)NCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C1CCN(CC1)c1nnc(o1)C1CC1
• InChI: InChI=1S/C19H24N4O3/c1-25-16-6-2-13(3-7-16)12-20-17(24)14-8-10-23(11-9-14)19-22-21-18(26-19)15-4-5-15/h2-3,6-7,14-15H,4-5,8-12H2,1H3,(H,20,24)
• InChIKey: LBFFVBCDPCXSGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.744139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7064859
• LogD (pH = 7.4): 1.7064862
• Log P: 1.7064863
• 摩尔折射率: 98.902 cm^3
• 极化性: 36.80847 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -4.04
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6