1-cyclopentyl-4-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-2-one

• ChemBase编号: 393580
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(onc1C(C)C)c1cnc(N2CC(=O)N(CC2)C2CCCC2)cc1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)c1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C19H25N5O2/c1-13(2)18-21-19(26-22-18)14-7-8-16(20-11-14)23-9-10-24(17(25)12-23)15-5-3-4-6-15/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3
• InChIKey: SCYXQWOUTROCTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.477903
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3760364
• LogD (pH = 7.4): 3.4428742
• Log P: 3.4438
• 摩尔折射率: 110.3311 cm^3
• 极化性: 37.74087 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.33
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3