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

• ChemBase编号: 712558
• 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)CCC)CCC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC(C1)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H39N3O2/c1-4-10-25-12-8-21(9-13-25)26-11-5-6-22(18-26)27-14-7-19-15-23(28-2)24(29-3)16-20(19)17-27/h15-16,21-22H,4-14,17-18H2,1-3H3
• InChIKey: HEFPSPYTZBBKJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6764557
• LogD (pH = 7.4): -0.013427257
• Log P: 3.029534
• 摩尔折射率: 120.7907 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -1.47
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 2