3-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide

• ChemBase编号: 647151
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1c([nH]cc1)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H26N4O2/c1-21-11-8-18-15(20)3-2-13-4-9-19(10-5-13)12-14-16-6-7-17-14/h6-7,13H,2-5,8-12H2,1H3,(H,16,17)(H,18,20)
• InChIKey: CFLFPGNSXRJRBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
• 别名: 3-[1-(1H-imidazol-2-ylmethyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.618136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9011148
• LogD (pH = 7.4): -0.40572852
• Log P: -0.05462225
• 摩尔折射率: 82.2029 cm^3
• 极化性: 31.946295 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -1.52
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7