N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-(piperidin-3-ylmethyl)benzamide

• ChemBase编号: 699457
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: C(=O)(N(C1Cc2c(C1)cccc2)C)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CC1CCCNC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O/c1-25(22-14-20-6-2-3-7-21(20)15-22)23(26)19-10-8-17(9-11-19)13-18-5-4-12-24-16-18/h2-3,6-11,18,22,24H,4-5,12-16H2,1H3
• InChIKey: JPNRPUMFCKAIFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-(piperidin-3-ylmethyl)benzamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-(piperidin-3-ylmethyl)benzamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-(3-piperidinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.78470117
• LogD (pH = 7.4): 1.3502107
• Log P: 4.0116153
• 摩尔折射率: 107.2222 cm^3
• 极化性: 41.189827 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: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.68
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4