1-cyclopentanecarbonyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 719173
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N(Cc2nocc2)C)CC1
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)Cc1ccon1
• InChI: InChI=1S/C17H25N3O3/c1-19(12-15-8-11-23-18-15)16(21)14-6-9-20(10-7-14)17(22)13-4-2-3-5-13/h8,11,13-14H,2-7,9-10,12H2,1H3
• InChIKey: SHBYBULMZOYRCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-(3-isoxazolylmethyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9700069
• LogD (pH = 7.4): 0.9700079
• Log P: 0.9700079
• 摩尔折射率: 86.3904 cm^3
• 极化性: 33.091167 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.86
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4