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

• ChemBase编号: 628222
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c2c(occ2)ccn1)N1CCN(C2CCN(C(=O)CCC)CC2)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCN(CC1)c1nccc2c1cco2
• InChI: InChI=1S/C20H28N4O2/c1-2-3-19(25)23-9-5-16(6-10-23)22-11-13-24(14-12-22)20-17-7-15-26-18(17)4-8-21-20/h4,7-8,15-16H,2-3,5-6,9-14H2,1H3
• InChIKey: WDSDELCOHKREMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{furo[3,2-c]pyridin-4-yl}piperazin-1-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 1-[4-(4-{furo[3,2-c]pyridin-4-yl}piperazin-1-yl)piperidin-1-yl]butan-1-one
• 别名: 4-[4-(1-butyrylpiperidin-4-yl)piperazin-1-yl]furo[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6520373
• LogD (pH = 7.4): 1.1372303
• Log P: 1.8631227
• 摩尔折射率: 102.4846 cm^3
• 极化性: 40.168854 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.45
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4