N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carboxamide

• ChemBase编号: 482254
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n12c(C(=O)NCC3CN(Cc4occc4)CCC3)cccc2nnn1
• Canonical SMILES: O=C(c1cccc2n1nnn2)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H20N6O2/c24-17(15-6-1-7-16-19-20-21-23(15)16)18-10-13-4-2-8-22(11-13)12-14-5-3-9-25-14/h1,3,5-7,9,13H,2,4,8,10-12H2,(H,18,24)
• InChIKey: YAKMPLHEEQYGBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carboxamide
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}tetrazolo[1,5-a]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.067736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6260315
• LogD (pH = 7.4): 0.1444137
• Log P: 1.1109334
• 摩尔折射率: 105.1772 cm^3
• 极化性: 34.562294 Å^3
• 极化表面积: 88.56 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: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.01
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 5