1-(furan-2-ylmethyl)-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 559241
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(cc(o1)c1ccccc1)CN(C(=O)C1CCN(Cc2occc2)CC1)C
• Canonical SMILES: O=C(N(Cc1noc(c1)c1ccccc1)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H25N3O3/c1-24(15-19-14-21(28-23-19)17-6-3-2-4-7-17)22(26)18-9-11-25(12-10-18)16-20-8-5-13-27-20/h2-8,13-14,18H,9-12,15-16H2,1H3
• InChIKey: WCCQNWHHRKTKLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-[(5-phenyl-3-isoxazolyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24306382
• LogD (pH = 7.4): 1.5307122
• Log P: 2.4261262
• 摩尔折射率: 107.5352 cm^3
• 极化性: 42.29858 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.67
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 6