1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 818157
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)OC)c1ccccc1
• InChI: InChI=1S/C23H22N2O3/c1-16-19-9-8-18(27-2)14-20(19)28-21(16)22(26)25-12-10-23(15-24,11-13-25)17-6-4-3-5-7-17/h3-9,14H,10-13H2,1-2H3
• InChIKey: WYXHWDTUBMMBON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-4-phenyl-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5269907
• LogD (pH = 7.4): 3.5269907
• Log P: 3.5269907
• 摩尔折射率: 107.11 cm^3
• 极化性: 41.580723 Å^3
• 极化表面积: 66.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.3
• 极化表面积: 66.47 Å^2
• 可自由旋转的化学键: 3