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

• ChemBase编号: 848461
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: n1c(noc1CN1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1)c1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C25H30N4O3/c1-30-22-13-19-10-12-29(15-20(19)14-23(22)31-2)21-9-6-11-28(16-21)17-24-26-25(27-32-24)18-7-4-3-5-8-18/h3-5,7-8,13-14,21H,6,9-12,15-17H2,1-2H3
• InChIKey: LSDHEYZIDIHTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-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): 1.4048011
• LogD (pH = 7.4): 3.3794472
• Log P: 4.049554
• 摩尔折射率: 136.0338 cm^3
• 极化性: 48.4319 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.72
• LOG S: -2.59
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 4