N-[3-(2-methoxyacetamido)phenyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 314864
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C20H27N5O3/c1-28-15-19(26)22-16-6-4-7-17(14-16)23-20(27)25-12-3-2-8-18(25)9-13-24-11-5-10-21-24/h4-7,10-11,14,18H,2-3,8-9,12-13,15H2,1H3,(H,22,26)(H,23,27)
• InChIKey: UROAILLWIUHULL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyacetamido)phenyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[3-(2-methoxyacetamido)phenyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-{3-[(methoxyacetyl)amino]phenyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.612914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5878894
• LogD (pH = 7.4): 1.5880213
• Log P: 1.5880255
• 摩尔折射率: 120.3775 cm^3
• 极化性: 40.503456 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.18
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7