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

• ChemBase编号: 629669
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1nc(cn1CC1CN(C(=O)NCc2occc2)CCC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCCN(C1)C(=O)NCc1ccco1
• InChI: InChI=1S/C16H24N6O2/c1-17-8-14-12-22(20-19-14)11-13-4-2-6-21(10-13)16(23)18-9-15-5-3-7-24-15/h3,5,7,12-13,17H,2,4,6,8-11H2,1H3,(H,18,23)
• InChIKey: CJKJOWLNXSIXPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3794
• LogD (pH = 7.4): -0.6451631
• Log P: 0.09075899
• 摩尔折射率: 101.0626 cm^3
• 极化性: 34.31123 Å^3
• 极化表面积: 88.22 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: 2
• Log P: -0.22
• LOG S: -2.75
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 6