(2-{2-[1-(3,4-dimethylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 688908
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C2CN(C(=O)c3cc(c(cc3)C)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H30N4O/c1-16-7-8-18(14-17(16)2)21(26)25-10-5-6-19(15-25)20-22-9-11-24(20)13-12-23(3)4/h7-9,11,14,19H,5-6,10,12-13,15H2,1-4H3
• InChIKey: CYCISKDZGLQHBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(3,4-dimethylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(3,4-dimethylbenzoyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(3,4-dimethylbenzoyl)-3-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.514176
• LogD (pH = 7.4): 1.4412969
• Log P: 2.9706059
• 摩尔折射率: 106.9657 cm^3
• 极化性: 40.38878 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5