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

• ChemBase编号: 597471
• 分子式: C24H30N2O
• 平均质量: 362.5078
• 单一同位素质量: 362.23581359
• SMILES: C1(CNC(=O)CC2c3c(CC2)cccc3)(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(CNC(=O)CC1CCc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C24H30N2O/c1-26-15-13-24(14-16-26,21-8-3-2-4-9-21)18-25-23(27)17-20-12-11-19-7-5-6-10-22(19)20/h2-10,20H,11-18H2,1H3,(H,25,27)
• InChIKey: BQSUSNGMOHIFEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.100039
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6733725
• LogD (pH = 7.4): 2.3194857
• Log P: 3.8082225
• 摩尔折射率: 111.2353 cm^3
• 极化性: 43.26252 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.09
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5