1-(furan-2-ylmethyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 672110
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C(=O)(N(C(c1nocc1)C)C)C1CCN(Cc2occc2)CC1
• Canonical SMILES: CC(N(C(=O)C1CCN(CC1)Cc1ccco1)C)c1ccon1
• InChI: InChI=1S/C17H23N3O3/c1-13(16-7-11-23-18-16)19(2)17(21)14-5-8-20(9-6-14)12-15-4-3-10-22-15/h3-4,7,10-11,13-14H,5-6,8-9,12H2,1-2H3
• InChIKey: NZFWHCDQWFUOHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[1-(3-isoxazolyl)ethyl]-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): -1.2415257
• LogD (pH = 7.4): 0.53225005
• Log P: 1.427664
• 摩尔折射率: 87.0154 cm^3
• 极化性: 33.210217 Å^3
• 极化表面积: 62.72 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: 0
• Log P: 0.43
• LOG S: -1.88
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 5