4-(4-chlorophenyl)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-ol

• ChemBase编号: 621815
• 分子式: C22H22ClNO3
• 平均质量: 383.86798
• 单一同位素质量: 383.12882125
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C22H22ClNO3/c1-14-3-8-19-18(13-14)15(2)20(27-19)21(25)24-11-9-22(26,10-12-24)16-4-6-17(23)7-5-16/h3-8,13,26H,9-12H2,1-2H3
• InChIKey: YADBSTUWMQZLKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(4-chlorophenyl)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-ol
• 别名: 4-(4-chlorophenyl)-1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.963121
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9475517
• LogD (pH = 7.4): 3.9475515
• Log P: 3.9475517
• 摩尔折射率: 106.7621 cm^3
• 极化性: 41.619514 Å^3
• 极化表面积: 53.68 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: 3.84
• LOG S: -6.78
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 2