4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 614048
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(C(=O)CN(c2ncc(Cn3cncc3)cc2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C21H23N5O/c1-17-2-4-18(5-3-17)14-26-11-10-25(15-21(26)27)20-7-6-19(12-23-20)13-24-9-8-22-16-24/h2-9,12,16H,10-11,13-15H2,1H3
• InChIKey: CWNVMLJFSFOGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)pyridin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.464403
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1220112
• LogD (pH = 7.4): 2.3725817
• Log P: 2.4725163
• 摩尔折射率: 106.4923 cm^3
• 极化性: 39.77951 Å^3
• 极化表面积: 54.26 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: 0.99
• LOG S: -2.68
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5