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

• ChemBase编号: 392229
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)CNCc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNCC1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C24H31N3O/c1-19(28)26-23-11-9-20(10-12-23)17-25-18-24(27-13-5-2-6-14-27)15-21-7-3-4-8-22(21)16-24/h3-4,7-12,25H,2,5-6,13-18H2,1H3,(H,26,28)
• InChIKey: NHYFYKAHMDTJIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.113967784
• LogD (pH = 7.4): 1.2478191
• Log P: 3.6748743
• 摩尔折射率: 116.5671 cm^3
• 极化性: 44.68859 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.99
• LOG S: -4.38
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6