1-(2-hydroxy-5-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}phenyl)ethan-1-one

• ChemBase编号: 668574
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: c1(cc(c2cc(cc(c2)CCC2NCCCC2)O)ccc1O)C(=O)C
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C21H25NO3/c1-14(23)20-13-16(6-8-21(20)25)17-10-15(11-19(24)12-17)5-7-18-4-2-3-9-22-18/h6,8,10-13,18,22,24-25H,2-5,7,9H2,1H3
• InChIKey: ZDYCTOQJHGKISC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxy-5-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(2-hydroxy-5-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}phenyl)ethanone
• 别名: 1-[3',4-dihydroxy-5'-(2-piperidin-2-ylethyl)biphenyl-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 8.873806
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2159922
• LogD (pH = 7.4): 2.0564241
• Log P: 3.180079
• 摩尔折射率: 99.975 cm^3
• 极化性: 39.854965 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.16
• LOG S: -3.64
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5