6-(4-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 752853
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: C1(c2cc(F)ccc2)(CN2CCN(c3ncc(C#N)cc3)CC2)COCC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)CC1(CCOC1)c1cccc(c1)F
• InChI: InChI=1S/C21H23FN4O/c22-19-3-1-2-18(12-19)21(6-11-27-16-21)15-25-7-9-26(10-8-25)20-5-4-17(13-23)14-24-20/h1-5,12,14H,6-11,15-16H2
• InChIKey: KKKTWGNNOVCTIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 6-(4-{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}-1-piperazinyl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.869757
• LogD (pH = 7.4): 2.5414307
• Log P: 2.9489229
• 摩尔折射率: 103.6629 cm^3
• 极化性: 38.907234 Å^3
• 极化表面积: 52.39 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: 2.13
• LOG S: -2.94
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 4