N-methyl-2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase编号: 334813
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(CC(=O)N(C2CN(CCCc3ccccc3)CCC2)C)nonc1C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)Cc1nonc1C
• InChI: InChI=1S/C20H28N4O2/c1-16-19(22-26-21-16)14-20(25)23(2)18-11-7-13-24(15-18)12-6-10-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-15H2,1-2H3
• InChIKey: SDHHCQJUAKZDFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.73554975
• LogD (pH = 7.4): 0.96567005
• Log P: 2.2993815
• 摩尔折射率: 102.7702 cm^3
• 极化性: 38.98519 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.8
• LOG S: -2.45
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7