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

• ChemBase编号: 644573
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(ncnc1)c1c(CNC(=O)C2CN(Cc3occc3)CCC2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C20H23N5O2/c26-20(17-6-3-9-24(12-17)13-18-7-4-10-27-18)22-11-16-5-1-2-8-19(16)25-15-21-14-23-25/h1-2,4-5,7-8,10,14-15,17H,3,6,9,11-13H2,(H,22,26)
• InChIKey: IJJYHUJNVVFVLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.974276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2010496
• LogD (pH = 7.4): 0.5328032
• Log P: 1.7444128
• 摩尔折射率: 104.0868 cm^3
• 极化性: 39.712925 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 1.14
• LOG S: -2.84
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6