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

• ChemBase编号: 550134
• 分子式: C28H38N4O
• 平均质量: 446.62752
• 单一同位素质量: 446.30456186
• SMILES: c1(nc2c(n1CC)cccc2)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1nc2c(n1CC)cccc2)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H38N4O/c1-3-32-27-13-7-6-12-26(27)29-28(32)21-30(15-16-33-2)19-22-9-8-14-31(20-22)25-17-23-10-4-5-11-24(23)18-25/h4-7,10-13,22,25H,3,8-9,14-21H2,1-2H3
• InChIKey: UNSBLPXESLAUPH-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}[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl](2-methoxyethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(1-ethyl-1,3-benzodiazol-2-yl)methyl](2-methoxyethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07069715
• LogD (pH = 7.4): 1.7869345
• Log P: 4.4493294
• 摩尔折射率: 136.0447 cm^3
• 极化性: 53.98534 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -3.89
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7