1-(cyclopropylmethyl)-4-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine

• ChemBase编号: 440546
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(onc1CC(C)C)c1cnc(N2CCN(CC3CC3)CC2)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N1CCN(CC1)CC1CC1)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)11-17-21-19(25-22-17)16-5-6-18(20-12-16)24-9-7-23(8-10-24)13-15-3-4-15/h5-6,12,14-15H,3-4,7-11,13H2,1-2H3
• InChIKey: UUSTVIODWWUVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine
• 别名: 1-(cyclopropylmethyl)-4-[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3426589
• LogD (pH = 7.4): 3.1321568
• Log P: 3.9099326
• 摩尔折射率: 110.7539 cm^3
• 极化性: 38.044136 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.94
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5