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

• ChemBase编号: 750193
• 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(CN2CCCCC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CN1CCCCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O/c1-24(22-15-20-7-3-4-8-21(20)16-22)23(26)19-11-9-18(10-12-19)17-25-13-5-2-6-14-25/h3-4,7-12,22H,2,5-6,13-17H2,1H3
• InChIKey: HKMLKNZKQYEVDX-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-1-ylmethyl)benzamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0037
• LogD (pH = 7.4): 2.6221225
• Log P: 4.1757913
• 摩尔折射率: 107.9619 cm^3
• 极化性: 41.265663 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.29
• LOG S: -4.55
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4