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

• ChemBase编号: 636765
• 分子式: C23H31NO4
• 平均质量: 385.49654
• 单一同位素质量: 385.22530848
• SMILES: c1(CN2CC(Cc3cc(OC)ccc3)(CO)CCC2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1c(OC)cccc1OC
• InChI: InChI=1S/C23H31NO4/c1-26-19-8-4-7-18(13-19)14-23(17-25)11-6-12-24(16-23)15-20-21(27-2)9-5-10-22(20)28-3/h4-5,7-10,13,25H,6,11-12,14-17H2,1-3H3
• InChIKey: PCPKEFLQSJVVLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7927066
• LogD (pH = 7.4): 2.5634966
• Log P: 3.33257
• 摩尔折射率: 111.4727 cm^3
• 极化性: 43.54551 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -2.79
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5