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

• ChemBase编号: 704996
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(ncnc1)c1ccc(CNC(=O)C2CCN(Cc3occc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H23N5O2/c26-20(17-7-9-24(10-8-17)13-19-2-1-11-27-19)22-12-16-3-5-18(6-4-16)25-15-21-14-23-25/h1-6,11,14-15,17H,7-10,12-13H2,(H,22,26)
• InChIKey: ZJMAAMHQGXCNFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.987302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1429735
• LogD (pH = 7.4): 0.62798053
• Log P: 1.5885053
• 摩尔折射率: 104.2408 cm^3
• 极化性: 39.711624 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: 1.04
• LOG S: -2.75
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6