1-cyclopropyl-N-methyl-6-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 517782
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(CC(C(=O)N(Cc2ccc(n3nccc3)cc2)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H24N4O2/c1-22(13-15-3-6-18(7-4-15)24-12-2-11-21-24)20(26)16-5-10-19(25)23(14-16)17-8-9-17/h2-4,6-7,11-12,16-17H,5,8-10,13-14H2,1H3
• InChIKey: UDMHRMZMAWTVPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-methyl-6-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-methyl-6-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-methyl-6-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3834957
• LogD (pH = 7.4): 1.3835523
• Log P: 1.383553
• 摩尔折射率: 99.6426 cm^3
• 极化性: 38.61651 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.47
• LOG S: -2.81
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5