dimethyl(2-{[1-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidin-4-yl]oxy}ethyl)amine

• ChemBase编号: 526524
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCC(CC1)OCCN(C)C
• Canonical SMILES: CN(CCOC1CCN(CC1)C(=O)C1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C20H31N3O2/c1-21(2)12-13-25-18-8-10-23(11-9-18)20(24)19-14-16-6-4-5-7-17(16)15-22(19)3/h4-7,18-19H,8-15H2,1-3H3
• InChIKey: ZCAYXTKUBSHKOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[1-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidin-4-yl]oxy}ethyl)amine
• IUPAC传统名: dimethyl(2-{[1-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]oxy}ethyl)amine
• 别名: N,N-dimethyl-2-({1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]piperidin-4-yl}oxy)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6243606
• LogD (pH = 7.4): -0.45099115
• Log P: 1.2647108
• 摩尔折射率: 101.8504 cm^3
• 极化性: 39.60365 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.5
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5