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

• ChemBase编号: 596507
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(noc1CN(C(=O)C1CN(Cc2occc2)CCC1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H24N4O3/c1-24(15-19-22-20(23-28-19)16-7-3-2-4-8-16)21(26)17-9-5-11-25(13-17)14-18-10-6-12-27-18/h2-4,6-8,10,12,17H,5,9,11,13-15H2,1H3
• InChIKey: XMPOLJJTPBDDQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.050598938
• LogD (pH = 7.4): 1.8355466
• Log P: 2.9119816
• 摩尔折射率: 116.8019 cm^3
• 极化性: 40.753906 Å^3
• 极化表面积: 75.61 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: 6
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.31
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 6