4-{4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}piperidin-4-ol

• ChemBase编号: 723794
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: O1c2c(CC(C1)Cc1ccc(C3(CCNCC3)O)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(cc1)C1(O)CCNCC1
• InChI: InChI=1S/C22H27NO3/c1-25-20-4-2-3-18-14-17(15-26-21(18)20)13-16-5-7-19(8-6-16)22(24)9-11-23-12-10-22/h2-8,17,23-24H,9-15H2,1H3
• InChIKey: RKXGSIGJDAEGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}piperidin-4-ol
• IUPAC传统名: 4-{4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}piperidin-4-ol
• 别名: 4-{4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.02089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27137393
• LogD (pH = 7.4): 0.8980621
• Log P: 2.885883
• 摩尔折射率: 102.9245 cm^3
• 极化性: 40.224472 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.57
• LOG S: -3.82
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4