1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 772296
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H28N4O/c1-16-6-5-8-21-18(16)15-22-10-12-23(13-11-22)19(25)17-7-9-24(14-17)20(2,3)4/h5-9,14H,10-13,15H2,1-4H3
• InChIKey: OPTKAOXMHXCNCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(1-tert-butylpyrrole-3-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.069189
• LogD (pH = 7.4): 2.5655198
• Log P: 2.5775716
• 摩尔折射率: 101.4157 cm^3
• 极化性: 38.621647 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4