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

• ChemBase编号: 531611
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c(noc1CN1CC(N2Cc3c(CC2)cccc3)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4O/c1-2-8-19(9-3-1)23-24-22(28-25-23)17-26-13-6-11-21(16-26)27-14-12-18-7-4-5-10-20(18)15-27/h1-5,7-10,21H,6,11-17H2
• InChIKey: AIROUBBFRPFHTK-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-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.87
• LOG S: -2.84
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.6121278
• LogD (pH = 7.4): 3.6399999
• Log P: 4.4417224
• 摩尔折射率: 123.1074 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
• 质子受体: 4
• 质子供体: 0