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

• ChemBase编号: 692711
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: N1(Cc2cc(c(cc2)O)OC)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C21H27NO4/c1-24-18-6-3-7-19(12-18)26-15-17-5-4-10-22(14-17)13-16-8-9-20(23)21(11-16)25-2/h3,6-9,11-12,17,23H,4-5,10,13-15H2,1-2H3
• InChIKey: ZQORNXSFFUMLOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{[3-(3-methoxyphenoxymethyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-methoxy-4-{[3-(3-methoxyphenoxymethyl)piperidin-1-yl]methyl}phenol
• 别名: 2-methoxy-4-({3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.939694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75178385
• LogD (pH = 7.4): 2.5232022
• Log P: 3.327004
• 摩尔折射率: 102.2114 cm^3
• 极化性: 39.924595 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: 3.05
• LOG S: -3.4
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7