(5-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 383390
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: c1(C(=O)C2CN(Cc3oc(cc3)CO)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1ccc(o1)CO
• InChI: InChI=1S/C21H27NO4/c1-14-9-17(10-15(2)21(14)25-3)20(24)16-5-4-8-22(11-16)12-18-6-7-19(13-23)26-18/h6-7,9-10,16,23H,4-5,8,11-13H2,1-3H3
• InChIKey: DTQPVGYCYYCXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}furan-2-yl)methanol
• 别名: (1-{[5-(hydroxymethyl)-2-furyl]methyl}-3-piperidinyl)(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 13.725582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8188933
• LogD (pH = 7.4): 2.5180807
• Log P: 2.9799693
• 摩尔折射率: 102.2756 cm^3
• 极化性: 39.02933 Å^3
• 极化表面积: 62.91 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: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.65
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5