4-{4-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]phenyl}but-3-yn-1-ol

• ChemBase编号: 642648
• 分子式: C29H38N2O2
• 平均质量: 446.62422
• 单一同位素质量: 446.29332847
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2ccc(C#CCCO)cc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1ccc(cc1)C#CCCO)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H38N2O2/c1-33-18-16-30(21-25-13-11-24(12-14-25)7-4-5-17-32)22-26-8-6-15-31(23-26)29-19-27-9-2-3-10-28(27)20-29/h2-3,9-14,26,29,32H,5-6,8,15-23H2,1H3
• InChIKey: NPNDCWXUVVVIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]phenyl}but-3-yn-1-ol
• IUPAC传统名: 4-{4-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]phenyl}but-3-yn-1-ol
• 别名: 4-(4-{[{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}phenyl)-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.596413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0866108
• LogD (pH = 7.4): 1.3628496
• Log P: 4.504576
• 摩尔折射率: 135.3647 cm^3
• 极化性: 52.909393 Å^3
• 极化表面积: 35.94 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: 3.82
• LOG S: -4.66
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10