2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 652285
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: n1c(onc1Cc1ccccc1)CN1CCC(N2Cc3c(cc(c(c3)OC)OC)CC2)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCN(CC1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O3/c1-31-23-15-20-8-13-30(17-21(20)16-24(23)32-2)22-9-11-29(12-10-22)18-26-27-25(28-33-26)14-19-6-4-3-5-7-19/h3-7,15-16,22H,8-14,17-18H2,1-2H3
• InChIKey: LHDICVBUMBMQJV-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}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinyl}-6,7-dimethoxy-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): 0.5609034
• LogD (pH = 7.4): 2.7827563
• Log P: 3.6098435
• 摩尔折射率: 130.1898 cm^3
• 极化性: 49.505726 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: 2.86
• LOG S: -2.92
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 5