methyl 4-{4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperazin-1-yl}benzoate

• ChemBase编号: 544718
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C21H23N5O2/c1-28-21(27)18-3-5-19(6-4-18)25-10-12-26(13-11-25)20-7-2-17(14-23-20)15-24-9-8-22-16-24/h2-9,14,16H,10-13,15H2,1H3
• InChIKey: ALPCTGPHHYTPFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[5-(imidazol-1-ylmethyl)pyridin-2-yl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6238097
• LogD (pH = 7.4): 2.9224932
• Log P: 3.0294707
• 摩尔折射率: 109.6812 cm^3
• 极化性: 40.52995 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.62
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6