1-{4-[2-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 523542
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)C)CCN(CC1)CCOc1cc(CN(Cc2ncc[nH]2)C)ccc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H29N5O2/c1-17(26)25-10-8-24(9-11-25)12-13-27-19-5-3-4-18(14-19)15-23(2)16-20-21-6-7-22-20/h3-7,14H,8-13,15-16H2,1-2H3,(H,21,22)
• InChIKey: KWLHHSUYQYLBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)ethyl]piperazin-1-yl}ethanone
• 别名: 1-{3-[2-(4-acetyl-1-piperazinyl)ethoxy]phenyl}-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.839177
• LogD (pH = 7.4): 0.35607696
• Log P: 0.5287993
• 摩尔折射率: 106.2987 cm^3
• 极化性: 41.19753 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -0.47
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 8