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

• ChemBase编号: 691822
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H32N4O3/c1-31-23-8-7-19(15-24(23)32-2)16-25-27-26(33-28-25)18-29-12-10-22(11-13-29)30-14-9-20-5-3-4-6-21(20)17-30/h3-8,15,22H,9-14,16-18H2,1-2H3
• InChIKey: AWPUOMHEWVMOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-(1-{[3-(3,4-dimethoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.31306398
• LogD (pH = 7.4): 2.5320497
• Log P: 3.6098435
• 摩尔折射率: 130.1898 cm^3
• 极化性: 49.505783 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.83
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 5