{[4-(cyclopentyloxy)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 548319
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(CN(Cc2ccc(OC3CCCC3)cc2)C)cncc1
• Canonical SMILES: CN(Cc1nccnc1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C18H23N3O/c1-21(14-16-12-19-10-11-20-16)13-15-6-8-18(9-7-15)22-17-4-2-3-5-17/h6-12,17H,2-5,13-14H2,1H3
• InChIKey: HHIRGHSBSOTMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(cyclopentyloxy)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[4-(cyclopentyloxy)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[4-(cyclopentyloxy)phenyl]-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3205011
• LogD (pH = 7.4): 2.4137745
• Log P: 2.4822733
• 摩尔折射率: 87.2537 cm^3
• 极化性: 34.33985 Å^3

Provided by Chembridge

• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.72