[(2-butyl-1H-imidazol-4-yl)methyl]({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine

• ChemBase编号: 358437
• 分子式: C26H40N4O
• 平均质量: 424.622
• 单一同位素质量: 424.32021192
• SMILES: n1c(c[nH]c1CCCC)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1c[nH]c(n1)CCCC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H40N4O/c1-3-4-11-26-27-17-24(28-26)20-29(13-14-31-2)18-21-8-7-12-30(19-21)25-15-22-9-5-6-10-23(22)16-25/h5-6,9-10,17,21,25H,3-4,7-8,11-16,18-20H2,1-2H3,(H,27,28)
• InChIKey: DYMCDHUEPWYHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-1H-imidazol-4-yl)methyl]({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine
• IUPAC传统名: [(2-butyl-1H-imidazol-4-yl)methyl]({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine
• 别名: N-[(2-butyl-1H-imidazol-4-yl)methyl]-N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxyethanamine

理论计算性质

JChem

• Acid pKa: 13.286875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46605006
• LogD (pH = 7.4): 1.5061768
• Log P: 4.18516
• 摩尔折射率: 128.8641 cm^3
• 极化性: 50.11814 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.19
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8