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

• ChemBase编号: 314120
• 分子式: C24H33NO4
• 平均质量: 399.52312
• 单一同位素质量: 399.24095854
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C24H33NO4/c1-18-22(28-3)10-9-20(23(18)29-4)15-25-12-6-11-24(16-25,17-26)14-19-7-5-8-21(13-19)27-2/h5,7-10,13,26H,6,11-12,14-17H2,1-4H3
• InChIKey: NMAPLBYIYYRWTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-(2,4-dimethoxy-3-methylbenzyl)-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): 1.0714958
• LogD (pH = 7.4): 2.8384895
• Log P: 3.8459914
• 摩尔折射率: 116.5139 cm^3
• 极化性: 45.312347 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: 4.06
• LOG S: -3.29
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5