5-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]-2-methoxyphenol

• ChemBase编号: 860874
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C24H34N2O4/c1-25(13-11-18-7-10-23(29-3)24(15-18)30-4)20-6-5-12-26(17-20)16-19-8-9-22(28-2)21(27)14-19/h7-10,14-15,20,27H,5-6,11-13,16-17H2,1-4H3
• InChIKey: XPGPAKLIAHRHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]-2-methoxyphenol
• IUPAC传统名: 5-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]-2-methoxyphenol
• 别名: 5-({3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}methyl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 10.04028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1512662
• LogD (pH = 7.4): 1.4817555
• Log P: 3.1269472
• 摩尔折射率: 120.5691 cm^3
• 极化性: 46.900578 Å^3
• 极化表面积: 54.4 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: 3.8
• LOG S: -2.41
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6