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

• ChemBase编号: 455973
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CC(NCC2)C)cc1
• Canonical SMILES: CC1NCCN(C1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-16-15-26(13-12-22-16)20-11-10-18(14-23-20)21-24-19(25-27-21)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,14,16,22H,5,8-9,12-13,15H2,1H3
• InChIKey: MUMQSFAFWCJZNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3736329
• LogD (pH = 7.4): 2.9783123
• Log P: 4.4284678
• 摩尔折射率: 118.0834 cm^3
• 极化性: 40.929443 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 3.78
• LOG S: -4.07
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6