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

• ChemBase编号: 564960
• 分子式: C26H32N2O
• 平均质量: 388.54508
• 单一同位素质量: 388.25146365
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)CNCc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CNCC1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C26H32N2O/c29-17-7-4-8-22-11-13-23(14-12-22)20-27-21-26(28-15-5-1-6-16-28)18-24-9-2-3-10-25(24)19-26/h2-3,9-14,27,29H,1,5-7,15-21H2
• InChIKey: CONLUQINKQPHFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.63409114
• LogD (pH = 7.4): 1.9880258
• Log P: 4.432319
• 摩尔折射率: 118.9069 cm^3
• 极化性: 46.71157 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 2
• Log P: 4.32
• LOG S: -5.0
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 8