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

• ChemBase编号: 437799
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1c(onc1Cc1ccccc1)CN1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: c1ccc(cc1)Cc1noc(n1)CN1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4O/c1-2-6-19(7-3-1)16-23-25-24(29-26-23)18-27-13-11-22(12-14-27)28-15-10-20-8-4-5-9-21(20)17-28/h1-9,22H,10-18H2
• InChIKey: MNHMXVPVNPXRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(3-benzyl-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): 0.7064281
• LogD (pH = 7.4): 2.9243295
• Log P: 4.002012
• 摩尔折射率: 117.2634 cm^3
• 极化性: 44.48251 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: 2.99
• LOG S: -3.18
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5