N-(2-methoxyethyl)-1-{1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 700229
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(C(=O)CCn2nccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)CCn1cccn1
• InChI: InChI=1S/C20H33N5O3/c1-28-15-9-21-20(27)17-4-2-10-24(16-17)18-5-12-23(13-6-18)19(26)7-14-25-11-3-8-22-25/h3,8,11,17-18H,2,4-7,9-10,12-16H2,1H3,(H,21,27)
• InChIKey: HOLKMYJEZPCLKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[3-(pyrazol-1-yl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-[3-(1H-pyrazol-1-yl)propanoyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.37
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 0.01

JChem

• 摩尔折射率: 118.8024 cm^3
• 极化性: 41.648148 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.655609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.007027
• LogD (pH = 7.4): -2.7337818
• Log P: -0.6179064