N-[3-(propan-2-yl)phenyl]-4-{[(pyridin-3-yl)carbamoyl]methyl}piperazine-1-carboxamide

• ChemBase编号: 653210
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CCN(CC(=O)Nc2cnccc2)CC1)Nc1cc(C(C)C)ccc1
• Canonical SMILES: O=C(Nc1cccnc1)CN1CCN(CC1)C(=O)Nc1cccc(c1)C(C)C
• InChI: InChI=1S/C21H27N5O2/c1-16(2)17-5-3-6-18(13-17)24-21(28)26-11-9-25(10-12-26)15-20(27)23-19-7-4-8-22-14-19/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: UJPTYFNNQTYTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(propan-2-yl)phenyl]-4-{[(pyridin-3-yl)carbamoyl]methyl}piperazine-1-carboxamide
• IUPAC传统名: N-(3-isopropylphenyl)-4-{[(pyridin-3-yl)carbamoyl]methyl}piperazine-1-carboxamide
• 别名: N-(3-isopropylphenyl)-4-[2-oxo-2-(pyridin-3-ylamino)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.172364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9865519
• LogD (pH = 7.4): 2.109713
• Log P: 2.1115043
• 摩尔折射率: 111.837 cm^3
• 极化性: 41.689007 Å^3
• 极化表面积: 77.57 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.45
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5