2-(2-chlorophenyl)-1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 688506
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)Cc1ccccc1Cl)C
• InChI: InChI=1S/C21H29ClN4O/c1-24(2)11-5-12-26-15-10-23-21(26)17-8-13-25(14-9-17)20(27)16-18-6-3-4-7-19(18)22/h3-4,6-7,10,15,17H,5,8-9,11-14,16H2,1-2H3
• InChIKey: NOQMYOAIXJWPKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)ethanone
• 别名: 3-(2-{1-[(2-chlorophenyl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• LogD (pH = 7.4): 0.16043632
• Log P: 2.4320254
• 摩尔折射率: 110.7589 cm^3
• 极化性: 42.62224 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6649549

Provided by Chembridge

• Log P: 2.55
• LOG S: -4.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0