2-{1-cyclopentyl-4-[4-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 859464
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(c2cc(c3ncon3)ccn2)CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)c1nccc(c1)c1nocn1
• InChI: InChI=1S/C18H25N5O2/c24-10-6-16-12-22(8-9-23(16)15-3-1-2-4-15)17-11-14(5-7-19-17)18-20-13-25-21-18/h5,7,11,13,15-16,24H,1-4,6,8-10,12H2
• InChIKey: SZOQMXDKIVTGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[4-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[4-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[4-(1,2,4-oxadiazol-3-yl)-2-pyridinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8094164
• LogD (pH = 7.4): 0.93748844
• Log P: 2.25955
• 摩尔折射率: 107.9616 cm^3
• 极化性: 36.912228 Å^3
• 极化表面积: 78.52 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: 1.62
• LOG S: -2.08
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5