{3-[(3-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 343907
• 分子式: C24H33NO5
• 平均质量: 415.52252
• 单一同位素质量: 415.23587316
• SMILES: c1(c(cc(cc1OC)OC)OC)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1c(OC)cc(cc1OC)OC
• InChI: InChI=1S/C24H33NO5/c1-27-19-8-5-7-18(11-19)14-24(17-26)9-6-10-25(16-24)15-21-22(29-3)12-20(28-2)13-23(21)30-4/h5,7-8,11-13,26H,6,9-10,14-17H2,1-4H3
• InChIKey: GWAWKBFUYXZIJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-3-yl}methanol
• 别名: [3-(3-methoxybenzyl)-1-(2,4,6-trimethoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9009619
• LogD (pH = 7.4): 2.631033
• Log P: 3.1748989
• 摩尔折射率: 117.9359 cm^3
• 极化性: 46.06192 Å^3
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -2.95
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 5