2-{1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 776279
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(C2CCN(c3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: C1CN(CC(C1)N1CCc2c(C1)cccc2)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H33N3O2/c1-2-5-21-17-29(13-9-20(21)4-1)24-6-3-12-28(18-24)22-10-14-27(15-11-22)23-7-8-25-26(16-23)31-19-30-25/h1-2,4-5,7-8,16,22,24H,3,6,9-15,17-19H2
• InChIKey: SVGGLRIQFYXOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]piperidin-3-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 1'-(1,3-benzodioxol-5-yl)-3-(3,4-dihydro-2(1H)-isoquinolinyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4860425
• LogD (pH = 7.4): 1.628516
• Log P: 3.9799
• 摩尔折射率: 124.8571 cm^3
• 极化性: 48.263397 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -3.31
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 3