N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-(piperidin-1-yl)benzamide

• ChemBase编号: 440481
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(N(Cc1nocc1)C)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCCCC1)Cc1ccon1
• InChI: InChI=1S/C17H21N3O2/c1-19(13-15-9-12-22-18-15)17(21)14-5-7-16(8-6-14)20-10-3-2-4-11-20/h5-9,12H,2-4,10-11,13H2,1H3
• InChIKey: FNDDMPMVSWVWON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-(piperidin-1-yl)benzamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-(piperidin-1-yl)benzamide
• 别名: N-(isoxazol-3-ylmethyl)-N-methyl-4-piperidin-1-ylbenzamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.3853908
• LogD (pH = 7.4): 2.3999498
• Log P: 2.4001386
• 摩尔折射率: 87.0328 cm^3
• 极化性: 32.039814 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 1.14
• LOG S: -2.36
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0