1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N-[2-(pyrazin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 465123
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1(c(ncc1)C)c1ccc(N2CCC(CC2)NCCc2nccnc2)cc1
• Canonical SMILES: Cc1nccn1c1ccc(cc1)N1CCC(CC1)NCCc1cnccn1
• InChI: InChI=1S/C21H26N6/c1-17-23-12-15-27(17)21-4-2-20(3-5-21)26-13-7-18(8-14-26)24-9-6-19-16-22-10-11-25-19/h2-5,10-12,15-16,18,24H,6-9,13-14H2,1H3
• InChIKey: RTRBUZQSRICHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N-[2-(pyrazin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(2-methylimidazol-1-yl)phenyl]-N-[2-(pyrazin-2-yl)ethyl]piperidin-4-amine
• 别名: 1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N-[2-(2-pyrazinyl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1537883
• LogD (pH = 7.4): -1.1757687
• Log P: 1.21889
• 摩尔折射率: 117.5081 cm^3
• 极化性: 41.74045 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.09
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6