N-[4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)phenyl]acetamide

• ChemBase编号: 734141
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(CC(CN(Cc2ccc(NC(=O)C)cc2)CC)CC1)C
• Canonical SMILES: CCN(Cc1ccc(cc1)NC(=O)C)CC1CCN(C1)C
• InChI: InChI=1S/C17H27N3O/c1-4-20(13-16-9-10-19(3)11-16)12-15-5-7-17(8-6-15)18-14(2)21/h5-8,16H,4,9-13H2,1-3H3,(H,18,21)
• InChIKey: PYQXFVDNFUNVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)phenyl]acetamide
• 别名: N-[4-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9617054
• LogD (pH = 7.4): -1.419013
• Log P: 1.5935558
• 摩尔折射率: 89.7816 cm^3
• 极化性: 34.116634 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.47
• LOG S: -2.57
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6