(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(2-phenoxyethyl)piperidin-3-yl)methanol

• ChemBase编号: 440367
• 分子式: C24H33NO4
• 平均质量: 399.52312
• 单一同位素质量: 399.24095854
• SMILES: N1(CC(CO)(CCOc2ccccc2)CCC1)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C24H33NO4/c1-27-17-21-15-20(9-10-23(21)28-2)16-25-13-6-11-24(18-25,19-26)12-14-29-22-7-4-3-5-8-22/h3-5,7-10,15,26H,6,11-14,16-19H2,1-2H3
• InChIKey: WYKPLQGJIQXHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(2-phenoxyethyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(2-phenoxyethyl)piperidin-3-yl)methanol
• 别名: [1-[4-methoxy-3-(methoxymethyl)benzyl]-3-(2-phenoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5277335
• LogD (pH = 7.4): 2.296239
• Log P: 3.2873583
• 摩尔折射率: 116.207 cm^3
• 极化性: 45.477623 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.62
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8