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

• ChemBase编号: 658536
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)NCc2occc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C17H26N6O2/c1-21(2)12-15-19-20-16(22(15)3)13-6-4-8-23(11-13)17(24)18-10-14-7-5-9-25-14/h5,7,9,13H,4,6,8,10-12H2,1-3H3,(H,18,24)
• InChIKey: LFCZVSUZMRIDIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2377467
• LogD (pH = 7.4): -0.2512809
• Log P: -0.20009394
• 摩尔折射率: 96.8565 cm^3
• 极化性: 36.07099 Å^3
• 极化表面积: 79.43 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: 1
• Log P: 0.36
• LOG S: -2.03
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 5