1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-methylpiperidine-4-carbonitrile

• ChemBase编号: 613222
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N#CC1(CCN(Cc2cc(c(cc2)OC)COC)CC1)C
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC(CC1)(C)C#N
• InChI: InChI=1S/C17H24N2O2/c1-17(13-18)6-8-19(9-7-17)11-14-4-5-16(21-3)15(10-14)12-20-2/h4-5,10H,6-9,11-12H2,1-3H3
• InChIKey: CPLRDTYZQDFVOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-methylpiperidine-4-carbonitrile
• IUPAC传统名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-methylpiperidine-4-carbonitrile
• 别名: 1-[4-methoxy-3-(methoxymethyl)benzyl]-4-methylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11172511
• LogD (pH = 7.4): 1.8247685
• Log P: 2.3198218
• 摩尔折射率: 84.4932 cm^3
• 极化性: 32.58302 Å^3
• 极化表面积: 45.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.07
• 极化表面积: 45.49 Å^2
• 可自由旋转的化学键: 5