1-[(3-methylpyridin-2-yl)methyl]-4-[2-(pyrrolidin-3-yl)benzoyl]piperazine

• ChemBase编号: 397434
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H28N4O/c1-17-5-4-9-24-21(17)16-25-11-13-26(14-12-25)22(27)20-7-3-2-6-19(20)18-8-10-23-15-18/h2-7,9,18,23H,8,10-16H2,1H3
• InChIKey: JUSMVAYJZDTBHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-[2-(pyrrolidin-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-[2-(pyrrolidin-3-yl)benzoyl]piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[2-(3-pyrrolidinyl)benzoyl]piperazine

理论计算性质

JChem

• LogD (pH = 7.4): -0.9225491
• Log P: 1.9585018
• 摩尔折射率: 108.6976 cm^3
• 极化性: 41.71695 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7580148

Provided by Chembridge

• Log P: 0.31
• LOG S: -2.13
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1