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

• ChemBase编号: 567936
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(C2CN(C(=O)c3c(cc(cc3)Cl)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1C)Cl)C
• InChI: InChI=1S/C20H27ClN4O/c1-15-13-17(21)6-7-18(15)20(26)25-9-4-5-16(14-25)19-22-8-10-24(19)12-11-23(2)3/h6-8,10,13,16H,4-5,9,11-12,14H2,1-3H3
• InChIKey: CVFHZSLVHCRMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(4-chloro-2-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(4-chloro-2-methylbenzoyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(4-chloro-2-methylbenzoyl)-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): -0.42355272
• LogD (pH = 7.4): 1.5319202
• Log P: 3.0612292
• 摩尔折射率: 106.7293 cm^3
• 极化性: 40.493107 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: 2.0
• LOG S: -3.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5