N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 323900
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1[nH]cc(c1)CCCC(=O)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C15H26N4O2/c20-12-14-4-2-7-19(11-14)8-6-16-15(21)5-1-3-13-9-17-18-10-13/h9-10,14,20H,1-8,11-12H2,(H,16,21)(H,17,18)
• InChIKey: BUCROBCBJBZCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.270928
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.646526
• LogD (pH = 7.4): -0.87398595
• Log P: 0.05991047
• 摩尔折射率: 83.4365 cm^3
• 极化性: 31.868998 Å^3
• 极化表面积: 81.25 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: 3
• Log P: -0.37
• LOG S: -2.34
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 8