N-[(4-methylphenyl)methyl]-1-[2-(1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxamide

• ChemBase编号: 610294
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(C(n1nccc1)C)N1CCC(C(=O)NCc2ccc(cc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C(n1cccn1)C)NCc1ccc(cc1)C
• InChI: InChI=1S/C20H26N4O2/c1-15-4-6-17(7-5-15)14-21-19(25)18-8-12-23(13-9-18)20(26)16(2)24-11-3-10-22-24/h3-7,10-11,16,18H,8-9,12-14H2,1-2H3,(H,21,25)
• InChIKey: FQSGVPJFTDUXQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)methyl]-1-[2-(1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxamide
• IUPAC传统名: N-[(4-methylphenyl)methyl]-1-[2-(pyrazol-1-yl)propanoyl]piperidine-4-carboxamide
• 别名: N-(4-methylbenzyl)-1-[2-(1H-pyrazol-1-yl)propanoyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.405864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8158964
• LogD (pH = 7.4): 1.8160002
• Log P: 1.8160015
• 摩尔折射率: 111.9101 cm^3
• 极化性: 38.5972 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.14
• LOG S: -4.03
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5