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

• ChemBase编号: 645096
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(noc1CNC(=O)C1CN(Cc2occc2)CCC1)c1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H21N5O3/c25-19(15-5-2-8-24(12-15)13-16-6-3-9-26-16)21-11-17-22-18(23-27-17)14-4-1-7-20-10-14/h1,3-4,6-7,9-10,15H,2,5,8,11-13H2,(H,21,25)
• InChIKey: YQJUMMGTQFDHQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.357373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3895744
• LogD (pH = 7.4): 0.40398872
• Log P: 1.4426277
• 摩尔折射率: 109.7483 cm^3
• 极化性: 38.04108 Å^3
• 极化表面积: 97.29 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: 7
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.05
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 6