1-{2-[2-(dimethylamino)ethyl]piperidin-1-yl}-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 385714
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: N1(C(=O)CCCn2c(ncc2)C)C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)CCCn1ccnc1C)C
• InChI: InChI=1S/C17H30N4O/c1-15-18-10-14-20(15)11-6-8-17(22)21-12-5-4-7-16(21)9-13-19(2)3/h10,14,16H,4-9,11-13H2,1-3H3
• InChIKey: DJKGFZKAXTUCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(dimethylamino)ethyl]piperidin-1-yl}-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-{2-[2-(dimethylamino)ethyl]piperidin-1-yl}-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: N,N-dimethyl-2-{1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.489849
• LogD (pH = 7.4): -1.2682225
• Log P: 0.83432084
• 摩尔折射率: 90.2015 cm^3
• 极化性: 34.85132 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7