N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(9H-purin-6-yl)piperidin-3-amine

• ChemBase编号: 525825
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c12c(N3CC(N(CCc4cc(c(cc4)OC)OC)C)CCC3)ncnc1[nH]cn2
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2ncnc3c2nc[nH]3)C)ccc1OC
• InChI: InChI=1S/C21H28N6O2/c1-26(10-8-15-6-7-17(28-2)18(11-15)29-3)16-5-4-9-27(12-16)21-19-20(23-13-22-19)24-14-25-21/h6-7,11,13-14,16H,4-5,8-10,12H2,1-3H3,(H,22,23,24,25)
• InChIKey: HJWIOKSVLVNHFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(9H-purin-6-yl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(9H-purin-6-yl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(9H-purin-6-yl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 9.961087
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7545268
• LogD (pH = 7.4): 0.67332864
• Log P: 2.1723483
• 摩尔折射率: 113.8518 cm^3
• 极化性: 43.422596 Å^3
• 极化表面积: 79.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.58
• 极化表面积: 79.4 Å^2
• 可自由旋转的化学键: 7