1-[4-({2-[4-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 499739
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c(ncc1)c1ccc(Cn2nccc2)cc1)CC1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)Cn1ccnc1c1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-17(27)24-12-7-19(8-13-24)15-25-14-10-22-21(25)20-5-3-18(4-6-20)16-26-11-2-9-23-26/h2-6,9-11,14,19H,7-8,12-13,15-16H2,1H3
• InChIKey: LFTIBFXBUZWRTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({2-[4-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({2-[4-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl}methyl)piperidin-1-yl]ethanone
• 别名: 1-acetyl-4-({2-[4-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3686937
• LogD (pH = 7.4): 1.9479604
• Log P: 1.9698565
• 摩尔折射率: 127.0674 cm^3
• 极化性: 40.698936 Å^3
• 极化表面积: 55.95 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: 1.34
• LOG S: -2.99
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5