1-[(2,4-diethoxy-3-methylphenyl)methyl]piperidine-4-carbonitrile

• ChemBase编号: 506332
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: c1(c(c(c(cc1)OCC)C)OCC)CN1CCC(C#N)CC1
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1CCC(CC1)C#N
• InChI: InChI=1S/C18H26N2O2/c1-4-21-17-7-6-16(18(14(17)3)22-5-2)13-20-10-8-15(12-19)9-11-20/h6-7,15H,4-5,8-11,13H2,1-3H3
• InChIKey: KVVPKFCEACKRMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-diethoxy-3-methylphenyl)methyl]piperidine-4-carbonitrile
• IUPAC传统名: 1-[(2,4-diethoxy-3-methylphenyl)methyl]piperidine-4-carbonitrile
• 别名: 1-(2,4-diethoxy-3-methylbenzyl)piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1562889
• LogD (pH = 7.4): 2.702303
• Log P: 2.9573967
• 摩尔折射率: 89.4267 cm^3
• 极化性: 34.339653 Å^3
• 极化表面积: 45.49 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: 0
• Log P: 2.81
• LOG S: -3.06
• 极化表面积: 45.49 Å^2
• 可自由旋转的化学键: 6