N-[2-(dimethylamino)ethyl]-N-methyl-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-amine

• ChemBase编号: 431980
• 分子式: C21H33N5
• 平均质量: 355.52022
• 单一同位素质量: 355.27359608
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)Cc1nccn1c1cccc(c1)C)C)C
• InChI: InChI=1S/C21H33N5/c1-18-7-5-8-19(15-18)26-12-10-22-21(26)17-25-11-6-9-20(16-25)24(4)14-13-23(2)3/h5,7-8,10,12,15,20H,6,9,11,13-14,16-17H2,1-4H3
• InChIKey: RPRXPELAMFJFJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinyl)-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1840985
• LogD (pH = 7.4): 0.356716
• Log P: 2.7672484
• 摩尔折射率: 120.1667 cm^3
• 极化性: 43.34609 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -0.47
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6