1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 415876
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)oc(cc1)CN(C)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1ccc(o1)CN(C)C)c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-22(2)14-17-8-9-18(25-17)19(24)23-12-10-20(15-21,11-13-23)16-6-4-3-5-7-16/h3-9H,10-14H2,1-2H3
• InChIKey: FFKLMGGHZNQREX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-4-phenylpiperidine-4-carbonitrile
• 别名: 1-{5-[(dimethylamino)methyl]-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): -0.03869729
• LogD (pH = 7.4): 1.6230445
• Log P: 2.0137606
• 摩尔折射率: 97.6981 cm^3
• 极化性: 36.832848 Å^3
• 极化表面积: 60.48 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: 1.8
• LOG S: -3.46
• 极化表面积: 60.48 Å^2
• 可自由旋转的化学键: 4