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

• ChemBase编号: 787654
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: n1c(c[nH]c1C)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1c[nH]c(n1)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H34N4O/c1-18-24-14-22(25-18)17-26(10-11-28-2)15-19-6-5-9-27(16-19)23-12-20-7-3-4-8-21(20)13-23/h3-4,7-8,14,19,23H,5-6,9-13,15-17H2,1-2H3,(H,24,25)
• InChIKey: VVZHKHWEHGYEFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1074703
• LogD (pH = 7.4): -0.10328019
• Log P: 2.595487
• 摩尔折射率: 115.0352 cm^3
• 极化性: 44.584167 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.91
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7