1-{4-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 686040
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(C2CCN(C(=O)C)CC2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H35N3O3/c1-17(27)24-11-7-20(8-12-24)25-9-4-5-21(16-25)26-10-6-18-13-22(28-2)23(29-3)14-19(18)15-26/h13-14,20-21H,4-12,15-16H2,1-3H3
• InChIKey: LIZSQRXCBCMIOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-acetyl-3-(6,7-dimethoxy-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): -2.0460763
• LogD (pH = 7.4): -0.73517
• Log P: 1.3770981
• 摩尔折射率: 115.7893 cm^3
• 极化性: 44.980675 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -0.77
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 2