2-{3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenoxy}acetamide

• ChemBase编号: 501649
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C1(C#N)(CCN(Cc2cc(OCC(=O)N)ccc2)CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)Cc1cccc(c1)OCC(=O)N)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c22-16-21(18-6-2-1-3-7-18)9-11-24(12-10-21)14-17-5-4-8-19(13-17)26-15-20(23)25/h1-8,13H,9-12,14-15H2,(H2,23,25)
• InChIKey: MDMRBCSHZGJPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenoxy}acetamide
• 别名: 2-{3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.52365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1470217
• LogD (pH = 7.4): 1.6073227
• Log P: 2.2488897
• 摩尔折射率: 100.9279 cm^3
• 极化性: 39.01499 Å^3
• 极化表面积: 79.35 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: 1
• Log P: 1.47
• LOG S: -3.27
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 6