N-methyl-1-(oxan-4-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 658622
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C1(C(=O)N(CCn2nccc2)C)CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)N(CCn1cccn1)C
• InChI: InChI=1S/C17H28N4O2/c1-19(10-11-21-9-3-7-18-21)17(22)15-4-2-8-20(14-15)16-5-12-23-13-6-16/h3,7,9,15-16H,2,4-6,8,10-14H2,1H3
• InChIKey: DLCZLTINNCFZDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(oxan-4-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-(oxan-4-yl)-N-[2-(pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• 别名: N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2078009
• LogD (pH = 7.4): -2.2816782
• Log P: 0.25036412
• 摩尔折射率: 101.2995 cm^3
• 极化性: 34.894623 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.0
• LOG S: -3.25
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5