2-(2,3-dihydro-1H-inden-1-yl)-N-(1-phenylpiperidin-4-yl)acetamide

• ChemBase编号: 759655
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: N1(CCC(NC(=O)CC2c3c(CC2)cccc3)CC1)c1ccccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H26N2O/c25-22(16-18-11-10-17-6-4-5-9-21(17)18)23-19-12-14-24(15-13-19)20-7-2-1-3-8-20/h1-9,18-19H,10-16H2,(H,23,25)
• InChIKey: JJKHUZMLFPZNEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(1-phenylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(1-phenylpiperidin-4-yl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(1-phenyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.004925
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5149658
• LogD (pH = 7.4): 3.7235088
• Log P: 3.726937
• 摩尔折射率: 102.4227 cm^3
• 极化性: 39.174904 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.78
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4