1-[5-(methoxymethyl)furan-2-carbonyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 788653
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C19H20N2O3/c1-23-13-16-7-8-17(24-16)18(22)21-11-9-19(14-20,10-12-21)15-5-3-2-4-6-15/h2-8H,9-13H2,1H3
• InChIKey: GRMNVVJSEUWERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[5-(methoxymethyl)-2-furoyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9481405
• LogD (pH = 7.4): 1.9481405
• Log P: 1.9481405
• 摩尔折射率: 90.7225 cm^3
• 极化性: 34.167873 Å^3
• 极化表面积: 66.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.35
• 极化表面积: 66.47 Å^2
• 可自由旋转的化学键: 4