1-{3-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]phenyl}ethan-1-one

• ChemBase编号: 654652
• 分子式: C27H36N2O2
• 平均质量: 420.58694
• 单一同位素质量: 420.2776784
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2cc(C(=O)C)ccc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1cccc(c1)C(=O)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H36N2O2/c1-21(30)24-11-5-7-22(15-24)18-28(13-14-31-2)19-23-8-6-12-29(20-23)27-16-25-9-3-4-10-26(25)17-27/h3-5,7,9-11,15,23,27H,6,8,12-14,16-20H2,1-2H3
• InChIKey: HCDRWVRXORMTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]phenyl}ethanone
• 别名: 1-(3-{[{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5621995
• LogD (pH = 7.4): 1.9518691
• Log P: 4.067068
• 摩尔折射率: 128.5647 cm^3
• 极化性: 49.760727 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8