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

• ChemBase编号: 628010
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(noc1CN(C(=O)C1CN(Cc2occc2)CCC1)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H23N5O3/c1-24(14-18-22-19(23-28-18)15-6-8-21-9-7-15)20(26)16-4-2-10-25(12-16)13-17-5-3-11-27-17/h3,5-9,11,16H,2,4,10,12-14H2,1H3
• InChIKey: JHLSWCPYXHMZPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.6019276
• Log P: 1.6782146
• 摩尔折射率: 114.645 cm^3
• 极化性: 39.87569 Å^3
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1835754

Provided by Chembridge

• Log P: 1.48
• LOG S: -3.25
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0