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

• ChemBase编号: 417663
• 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(Cc2cc(n3nccc3)ccc2)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H24N4O2/c1-22(13-15-4-2-5-18(12-15)24-11-3-10-21-24)20(26)16-6-9-19(25)23(14-16)17-7-8-17/h2-5,10-12,16-17H,6-9,13-14H2,1H3
• InChIKey: FICOQDBYNUCFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-methyl-6-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-methyl-6-oxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-methyl-6-oxo-N-[3-(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: 38.616776 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: -2.79
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5