1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(methylamino)ethan-1-one

• ChemBase编号: 852042
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(C(=O)CNC)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CNCC(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C17H27N3O/c1-18-12-17(21)20-11-5-4-6-16(20)15-9-7-14(8-10-15)13-19(2)3/h7-10,16,18H,4-6,11-13H2,1-3H3
• InChIKey: KJBFCGNBQUFPJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(methylamino)ethanone
• 别名: 2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.630913
• LogD (pH = 7.4): -1.4487413
• Log P: 1.5015174
• 摩尔折射率: 87.3611 cm^3
• 极化性: 34.125015 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.69
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5