6,7-dimethoxy-2-{1-[1-(propan-2-yl)piperidin-4-yl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 373658
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(C2CCN(CC2)C(C)C)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C24H39N3O2/c1-18(2)25-12-8-21(9-13-25)26-10-5-6-22(17-26)27-11-7-19-14-23(28-3)24(29-4)15-20(19)16-27/h14-15,18,21-22H,5-13,16-17H2,1-4H3
• InChIKey: JGEUZUOHACQMBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-{1-[1-(propan-2-yl)piperidin-4-yl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)piperidin-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1'-isopropyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.767605
• LogD (pH = 7.4): -0.06688758
• Log P: 2.9235866
• 摩尔折射率: 120.6855 cm^3
• 极化性: 47.155785 Å^3
• 极化表面积: 28.18 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: 3.0
• LOG S: -1.4
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 2