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

• ChemBase编号: 398471
• 分子式: C27H36N4O
• 平均质量: 432.60094
• 单一同位素质量: 432.28891179
• SMILES: c1(nc2c(n1C)cccc2)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1nc2c(n1C)cccc2)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H36N4O/c1-29-26-12-6-5-11-25(26)28-27(29)20-30(14-15-32-2)18-21-8-7-13-31(19-21)24-16-22-9-3-4-10-23(22)17-24/h3-6,9-12,21,24H,7-8,13-20H2,1-2H3
• InChIKey: UGYNNHVLDNMQLM-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)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-methoxy-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2891049
• LogD (pH = 7.4): 1.4291675
• Log P: 4.092521
• 摩尔折射率: 131.2961 cm^3
• 极化性: 52.138985 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.06
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7