1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(2,5-dimethylphenyl)ethan-1-one

• ChemBase编号: 464457
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(C2CN(C(=O)Cc3c(ccc(c3)C)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cc1cc(C)ccc1C)C
• InChI: InChI=1S/C22H32N4O/c1-17-7-8-18(2)20(14-17)15-21(27)26-10-5-6-19(16-26)22-23-9-11-25(22)13-12-24(3)4/h7-9,11,14,19H,5-6,10,12-13,15-16H2,1-4H3
• InChIKey: NMMDXIUJVOTEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(2,5-dimethylphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
• 别名: 2-(2-{1-[(2,5-dimethylphenyl)acetyl]-3-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.53401226
• LogD (pH = 7.4): 1.4214619
• Log P: 2.9507713
• 摩尔折射率: 111.0171 cm^3
• 极化性: 42.451237 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.7
• LOG S: -4.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6