1-cyclopropyl-N-methyl-6-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 482156
• 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(Cc2n[nH]c(c2)c2ccccc2)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)c1ccccc1)C)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H24N4O2/c1-23(13-16-11-18(22-21-16)14-5-3-2-4-6-14)20(26)15-7-10-19(25)24(12-15)17-8-9-17/h2-6,11,15,17H,7-10,12-13H2,1H3,(H,21,22)
• InChIKey: IUVJHLQUBWFGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-methyl-6-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-methyl-6-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-methyl-6-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.51429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2505682
• LogD (pH = 7.4): 1.2505838
• Log P: 1.2506169
• 摩尔折射率: 99.4598 cm^3
• 极化性: 39.288967 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.61
• LOG S: -3.32
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5