N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

• ChemBase编号: 610308
• 分子式: C27H32N2O2
• 平均质量: 416.55518
• 单一同位素质量: 416.24637827
• SMILES: C(=O)(N(C1CN(C2Cc3c(C2)cccc3)CCC1)C)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C#CC(O)(C)C)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H32N2O2/c1-27(2,31)15-14-20-10-12-21(13-11-20)26(30)28(3)24-9-6-16-29(19-24)25-17-22-7-4-5-8-23(22)18-25/h4-5,7-8,10-13,24-25,31H,6,9,16-19H2,1-3H3
• InChIKey: GIHZRZVDUBPPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-4-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.709632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1872888
• LogD (pH = 7.4): 2.8641207
• Log P: 4.271883
• 摩尔折射率: 124.0123 cm^3
• 极化性: 47.973797 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.61
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5