3-{4-[2-(benzyloxy)ethyl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 711859
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(N2CCN(CC2)CCOCc2ccccc2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)CCOCc1ccccc1
• InChI: InChI=1S/C18H21N5O/c19-14-17-18(21-7-6-20-17)23-10-8-22(9-11-23)12-13-24-15-16-4-2-1-3-5-16/h1-7H,8-13,15H2
• InChIKey: YJGYSAKNFXBRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(benzyloxy)ethyl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[2-(benzyloxy)ethyl]piperazin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-{4-[2-(benzyloxy)ethyl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6829513
• LogD (pH = 7.4): 1.9085052
• Log P: 2.006966
• 摩尔折射率: 93.5421 cm^3
• 极化性: 35.48582 Å^3
• 极化表面积: 65.28 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: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.03
• 极化表面积: 65.28 Å^2
• 可自由旋转的化学键: 6