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

• ChemBase编号: 345982
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCC(CC2)NC)cc1
• Canonical SMILES: CNC1CCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-23-19-12-14-27(15-13-19)21-11-10-18(16-24-21)22-25-20(26-28-22)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,16,19,23H,5,8-9,12-15H2,1H3
• InChIKey: QXJLVDUKTFEBGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7861098
• LogD (pH = 7.4): 1.4280144
• Log P: 4.2247944
• 摩尔折射率: 123.0656 cm^3
• 极化性: 42.773098 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 7
• 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: -4.17
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 7