(2-{2-[1-(3-chloro-2-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 348719
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: C(=O)(N1CC(c2n(ccn2)CCN(C)C)CCC1)c1c(c(Cl)ccc1)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1C)Cl)C
• InChI: InChI=1S/C20H27ClN4O/c1-15-17(7-4-8-18(15)21)20(26)25-10-5-6-16(14-25)19-22-9-11-24(19)13-12-23(2)3/h4,7-9,11,16H,5-6,10,12-14H2,1-3H3
• InChIKey: WVWMZYVQOQINHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(3-chloro-2-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(3-chloro-2-methylbenzoyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(3-chloro-2-methylbenzoyl)piperidin-3-yl]-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): -0.4235527
• LogD (pH = 7.4): 1.5319202
• Log P: 3.0612292
• 摩尔折射率: 106.7293 cm^3
• 极化性: 40.48972 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: 2.04
• LOG S: -3.68
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5