N-[2-(2-methoxyethoxy)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 821808
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C(=O)(N1CCC(c2n[nH]cc2)CC1)Nc1c(OCCOC)cccc1
• Canonical SMILES: COCCOc1ccccc1NC(=O)N1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C18H24N4O3/c1-24-12-13-25-17-5-3-2-4-16(17)20-18(23)22-10-7-14(8-11-22)15-6-9-19-21-15/h2-6,9,14H,7-8,10-13H2,1H3,(H,19,21)(H,20,23)
• InChIKey: VWDKLKCEYDAVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyethoxy)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(2-methoxyethoxy)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-[2-(2-methoxyethoxy)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.872982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8252809
• LogD (pH = 7.4): 1.8253573
• Log P: 1.8253723
• 摩尔折射率: 96.9729 cm^3
• 极化性: 36.294865 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.66
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6