[(2-butyl-1H-imidazol-4-yl)methyl][(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine

• ChemBase编号: 827367
• 分子式: C24H45N5O
• 平均质量: 419.647
• 单一同位素质量: 419.36241109
• SMILES: n1c(c[nH]c1CCCC)CN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(CC1CCCN1CC)CC1CCN(CC1)CCOC
• InChI: InChI=1S/C24H45N5O/c1-4-6-9-24-25-17-22(26-24)19-28(20-23-8-7-12-29(23)5-2)18-21-10-13-27(14-11-21)15-16-30-3/h17,21,23H,4-16,18-20H2,1-3H3,(H,25,26)
• InChIKey: DGZLZVABLGKUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-1H-imidazol-4-yl)methyl][(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(2-butyl-1H-imidazol-4-yl)methyl][(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• 别名: 1-(2-butyl-1H-imidazol-4-yl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 13.286739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6015763
• LogD (pH = 7.4): -0.9913246
• Log P: 2.8718307
• 摩尔折射率: 126.5944 cm^3
• 极化性: 49.562687 Å^3
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -1.07
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 9