5-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase编号: 460812
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2ncc(nc2)O)CCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H20N6O2/c26-17-11-22-16(10-23-17)19(27)25-8-1-2-15(13-25)18-21-7-9-24(18)12-14-3-5-20-6-4-14/h3-7,9-11,15H,1-2,8,12-13H2,(H,23,26)
• InChIKey: PPPOFXRDJBUKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC传统名: 5-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol
• 别名: 5-({3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.695814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24236724
• LogD (pH = 7.4): 0.6394754
• Log P: 0.673317
• 摩尔折射率: 98.9285 cm^3
• 极化性: 37.36086 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.0
• LOG S: -1.01
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4