3-(4-{[2-(butan-2-yloxy)-3-methoxyphenyl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

• ChemBase编号: 756724
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(N2CCN(Cc3c(OC(CC)C)c(OC)ccc3)CC2)c(C#N)nccn1
• Canonical SMILES: CCC(Oc1c(cccc1OC)CN1CCN(CC1)c1nccnc1C#N)C
• InChI: InChI=1S/C21H27N5O2/c1-4-16(2)28-20-17(6-5-7-19(20)27-3)15-25-10-12-26(13-11-25)21-18(14-22)23-8-9-24-21/h5-9,16H,4,10-13,15H2,1-3H3
• InChIKey: ZKDQAYLHIFBAME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(butan-2-yloxy)-3-methoxyphenyl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(4-{[3-methoxy-2-(sec-butoxy)phenyl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• 别名: 3-[4-(2-sec-butoxy-3-methoxybenzyl)piperazin-1-yl]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0779002
• LogD (pH = 7.4): 2.9924858
• Log P: 3.0345044
• 摩尔折射率: 109.1164 cm^3
• 极化性: 41.67425 Å^3
• 极化表面积: 74.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.23
• 极化表面积: 74.51 Å^2
• 可自由旋转的化学键: 7