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

• ChemBase编号: 849372
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27FN4O/c25-21-7-3-4-18(14-21)15-23-26-24(30-27-23)17-28-11-9-22(10-12-28)29-13-8-19-5-1-2-6-20(19)16-29/h1-7,14,22H,8-13,15-17H2
• InChIKey: ADJCRZADJLMNLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-(1-{[3-(3-fluorobenzyl)-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): 0.86260074
• LogD (pH = 7.4): 3.072157
• Log P: 4.1489825
• 摩尔折射率: 117.4798 cm^3
• 极化性: 44.12062 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.55
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5