N,1-dicyclopropyl-6-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 345748
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1CN(C(=O)CC1)C1CC1)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H28N4O2/c1-12-17(13(2)21(3)20-12)11-23(16-7-8-16)19(25)14-4-9-18(24)22(10-14)15-5-6-15/h14-16H,4-11H2,1-3H3
• InChIKey: UNQUYRPYIUAGBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dicyclopropyl-6-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N,1-dicyclopropyl-6-oxo-N-[(trimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: N,1-dicyclopropyl-6-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5200188
• LogD (pH = 7.4): 0.5220645
• Log P: 0.5220907
• 摩尔折射率: 107.1367 cm^3
• 极化性: 36.609947 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: 0.32
• LOG S: -2.54
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5