4-cyano-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4-phenylpiperidine-1-carboxamide

• ChemBase编号: 865488
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)Nc1ccc2c(c1)CC(O2)C)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-16-13-17-14-19(7-8-20(17)27-16)24-21(26)25-11-9-22(15-23,10-12-25)18-5-3-2-4-6-18/h2-8,14,16H,9-13H2,1H3,(H,24,26)
• InChIKey: QVYJWMVGMJUWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-cyano-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4-phenylpiperidine-1-carboxamide
• 别名: 4-cyano-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.005564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4444327
• LogD (pH = 7.4): 3.4444327
• Log P: 3.4444327
• 摩尔折射率: 105.5399 cm^3
• 极化性: 39.64621 Å^3
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.56
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 2