N-[3-(1H-pyrazol-5-yl)phenyl]-1-(pyrimidin-5-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 619664
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(Cc2cncnc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cncnc1)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C20H22N6O/c27-20(24-18-3-1-2-17(10-18)19-4-7-23-25-19)16-5-8-26(9-6-16)13-15-11-21-14-22-12-15/h1-4,7,10-12,14,16H,5-6,8-9,13H2,(H,23,25)(H,24,27)
• InChIKey: OFFQYQDDYUZCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-pyrazol-5-yl)phenyl]-1-(pyrimidin-5-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(2H-pyrazol-3-yl)phenyl]-1-(pyrimidin-5-ylmethyl)piperidine-4-carboxamide
• 别名: N-[3-(1H-pyrazol-5-yl)phenyl]-1-(pyrimidin-5-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.934174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.85303795
• LogD (pH = 7.4): 0.8642003
• Log P: 1.3699553
• 摩尔折射率: 106.6253 cm^3
• 极化性: 40.76818 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.32
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5