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

• ChemBase编号: 745950
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1n(cc(n1)CNC)C1CCN(C(=O)NCc2occc2)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C15H22N6O2/c1-16-9-12-11-21(19-18-12)13-4-6-20(7-5-13)15(22)17-10-14-3-2-8-23-14/h2-3,8,11,13,16H,4-7,9-10H2,1H3,(H,17,22)
• InChIKey: FVYHUWFIIIZVFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.209231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8799164
• LogD (pH = 7.4): -1.1457094
• Log P: -0.4113985
• 摩尔折射率: 96.3434 cm^3
• 极化性: 32.47845 Å^3
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.11
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 5