4-({1-[(1-{furo[3,2-c]pyridin-4-yl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-2-one

• ChemBase编号: 581081
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: n1nc(cn1CC1CCN(c2c3c(occ3)ccn2)CC1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)CC1CCN(CC1)c1nccc2c1cco2
• InChI: InChI=1S/C20H25N7O2/c28-19-14-25(9-6-21-19)12-16-13-27(24-23-16)11-15-2-7-26(8-3-15)20-17-4-10-29-18(17)1-5-22-20/h1,4-5,10,13,15H,2-3,6-9,11-12,14H2,(H,21,28)
• InChIKey: YERWVBOMGNSIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(1-{furo[3,2-c]pyridin-4-yl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-2-one
• IUPAC传统名: 4-({1-[(1-{furo[3,2-c]pyridin-4-yl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}methyl)piperazin-2-one
• 别名: 4-({1-[(1-furo[3,2-c]pyridin-4-ylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.612309
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40593135
• LogD (pH = 7.4): 0.6761038
• Log P: 0.6807261
• 摩尔折射率: 119.9387 cm^3
• 极化性: 41.939404 Å^3
• 极化表面积: 92.32 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: 1.27
• LOG S: -3.17
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 5