1-(2-{[4-(1H-pyrazol-3-yl)phenyl]formamido}ethyl)piperidine-3-carboxamide

• ChemBase编号: 864478
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C1(C(=O)N)CN(CCNC(=O)c2ccc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C18H23N5O2/c19-17(24)15-2-1-10-23(12-15)11-9-20-18(25)14-5-3-13(4-6-14)16-7-8-21-22-16/h3-8,15H,1-2,9-12H2,(H2,19,24)(H,20,25)(H,21,22)
• InChIKey: HJIDFDNIMPXIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(1H-pyrazol-3-yl)phenyl]formamido}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[4-(1H-pyrazol-3-yl)phenyl]formamido}ethyl)piperidine-3-carboxamide
• 别名: 1-(2-{[4-(1H-pyrazol-3-yl)benzoyl]amino}ethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.362221
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8263625
• LogD (pH = 7.4): -0.05215914
• Log P: 0.82554185
• 摩尔折射率: 96.5539 cm^3
• 极化性: 37.65257 Å^3
• 极化表面积: 104.11 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: 3
• Log P: -0.29
• LOG S: -2.75
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6