N-methyl-1-(propan-2-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 617631
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(nccc1)c1c(CN(C(=O)C2CCN(CC2)C(C)C)C)cccc1
• Canonical SMILES: O=C(N(Cc1ccccc1n1cccn1)C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H28N4O/c1-16(2)23-13-9-17(10-14-23)20(25)22(3)15-18-7-4-5-8-19(18)24-12-6-11-21-24/h4-8,11-12,16-17H,9-10,13-15H2,1-3H3
• InChIKey: IMOKOWHDZWOGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(propan-2-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-methyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-isopropyl-N-methyl-N-[2-(1H-pyrazol-1-yl)benzyl]piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8479882
• LogD (pH = 7.4): 0.56097895
• Log P: 2.4873643
• 摩尔折射率: 102.1273 cm^3
• 极化性: 39.681786 Å^3
• 极化表面积: 41.37 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: 1.92
• LOG S: -3.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5