1-(furan-2-ylmethyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 660144
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(Cc1noc(c1)C)C
• Canonical SMILES: O=C(N(Cc1noc(c1)C)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H23N3O3/c1-13-9-15(18-23-13)11-19(2)17(21)14-5-3-7-20(10-14)12-16-6-4-8-22-16/h4,6,8-9,14H,3,5,7,10-12H2,1-2H3
• InChIKey: GWOREJKTYHXQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-[(5-methyl-3-isoxazolyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6847482
• LogD (pH = 7.4): 0.061236326
• Log P: 1.2143686
• 摩尔折射率: 87.5172 cm^3
• 极化性: 33.135067 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: 0.64
• LOG S: -2.06
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 5