4-methoxy-3-{[3-(3-methoxyphenoxymethyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 574629
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: c1(CN2CC(COc3cc(OC)ccc3)CCC2)c(ccc(c1)O)OC
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)Cc1cc(O)ccc1OC
• InChI: InChI=1S/C21H27NO4/c1-24-19-6-3-7-20(12-19)26-15-16-5-4-10-22(13-16)14-17-11-18(23)8-9-21(17)25-2/h3,6-9,11-12,16,23H,4-5,10,13-15H2,1-2H3
• InChIKey: DSBVOPKNHIIHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-{[3-(3-methoxyphenoxymethyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 4-methoxy-3-{[3-(3-methoxyphenoxymethyl)piperidin-1-yl]methyl}phenol
• 别名: 4-methoxy-3-({3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.837921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1314931
• LogD (pH = 7.4): 2.8695738
• Log P: 3.3601224
• 摩尔折射率: 102.2114 cm^3
• 极化性: 39.922394 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -2.92
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7