2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 819761
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2nccnc2)CCC1
• Canonical SMILES: O=C(c1cnccn1)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H23N5O/c24-18(16-11-19-6-7-20-16)23-9-2-5-15(13-23)17-21-8-10-22(17)12-14-3-1-4-14/h6-8,10-11,14-15H,1-5,9,12-13H2
• InChIKey: HPZQHZLKJSXELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrazine
• 别名: 2-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43413275
• LogD (pH = 7.4): 1.0719867
• Log P: 1.1007701
• 摩尔折射率: 90.7214 cm^3
• 极化性: 34.671246 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.03
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4