2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 349244
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c(noc1CN1CCC(N2Cc3c(CC2)cccc3)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CN1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4O/c1-2-7-19(8-3-1)23-24-22(28-25-23)17-26-13-11-21(12-14-26)27-15-10-18-6-4-5-9-20(18)16-27/h1-9,21H,10-17H2
• InChIKey: OBNNCLJBKSQYCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39798886
• LogD (pH = 7.4): 2.9141984
• Log P: 4.039234
• 摩尔折射率: 123.3282 cm^3
• 极化性: 43.420414 Å^3
• 极化表面积: 45.4 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: 3.25
• LOG S: -2.98
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4