N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 435322
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: N1(c2ncccn2)CC(CNC(=O)CCn2ncnc2)CCC1
• Canonical SMILES: O=C(CCn1cncn1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C15H21N7O/c23-14(4-8-22-12-16-11-20-22)19-9-13-3-1-7-21(10-13)15-17-5-2-6-18-15/h2,5-6,11-13H,1,3-4,7-10H2,(H,19,23)
• InChIKey: NDDLKCDWVBHCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.04468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.019196182
• LogD (pH = 7.4): 0.021643907
• Log P: 0.021675203
• 摩尔折射率: 98.9175 cm^3
• 极化性: 32.29498 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.6
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6