4-(3-ethyl-1H-pyrazole-4-amido)-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 745199
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H23N5O2/c1-2-16-15(12-19-22-16)17(24)20-14-8-10-23(11-9-14)18(25)21-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,19,22)(H,20,24)(H,21,25)
• InChIKey: JEIKYFDHRJDEEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-1H-pyrazole-4-amido)-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-(3-ethyl-1H-pyrazole-4-amido)-N-phenylpiperidine-1-carboxamide
• 别名: 4-{[(3-ethyl-1H-pyrazol-4-yl)carbonyl]amino}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.650783
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3448889
• LogD (pH = 7.4): 1.3448077
• Log P: 1.3450516
• 摩尔折射率: 97.793 cm^3
• 极化性: 35.845184 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.55
• LOG S: -3.01
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4