3-{[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}-2,2-dimethylpropan-1-ol

• ChemBase编号: 451006
• 分子式: C21H43N3O2
• 平均质量: 369.58502
• 单一同位素质量: 369.33552763
• SMILES: N1(C(CN(CC(CO)(C)C)CC2CCN(CC2)CCOC)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC(CO)(C)C)CC1CCCN1CC
• InChI: InChI=1S/C21H43N3O2/c1-5-24-10-6-7-20(24)16-23(17-21(2,3)18-25)15-19-8-11-22(12-9-19)13-14-26-4/h19-20,25H,5-18H2,1-4H3
• InChIKey: COYQAICJGATTEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-{[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}-2,2-dimethylpropan-1-ol
• 别名: 3-([(1-ethyl-2-pyrrolidinyl)methyl]{[1-(2-methoxyethyl)-4-piperidinyl]methyl}amino)-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.6222486
• LogD (pH = 7.4): -2.8846984
• Log P: 1.8131508
• 摩尔折射率: 111.1966 cm^3
• 极化性: 43.849426 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: 0.24
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9