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

• ChemBase编号: 588507
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C1(C#N)(CCN(Cc2cc(c(cc2)OC)COC)CC1)c1ccccc1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-25-16-19-14-18(8-9-21(19)26-2)15-24-12-10-22(17-23,11-13-24)20-6-4-3-5-7-20/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: UVUAHAPBJIBWKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1927645
• LogD (pH = 7.4): 2.9196737
• Log P: 3.453626
• 摩尔折射率: 104.5882 cm^3
• 极化性: 40.34622 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: 2.58
• LOG S: -3.22
• 极化表面积: 45.49 Å^2
• 可自由旋转的化学键: 6