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

• ChemBase编号: 626559
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(n[nH]c1CNC(=O)C1CN(Cc2occc2)CCC1)c1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C19H22N6O2/c26-19(15-3-1-9-25(12-15)13-16-4-2-10-27-16)21-11-17-22-18(24-23-17)14-5-7-20-8-6-14/h2,4-8,10,15H,1,3,9,11-13H2,(H,21,26)(H,22,23,24)
• InChIKey: BWZNZDQEJDOKBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.698575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6532023
• LogD (pH = 7.4): -0.023938071
• Log P: 0.23312998
• 摩尔折射率: 111.9937 cm^3
• 极化性: 38.835094 Å^3
• 极化表面积: 99.94 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: 2
• Log P: 0.61
• LOG S: -2.39
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 6