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

• ChemBase编号: 731297
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: c1(CN(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)c(O)cccc1OC
• Canonical SMILES: COCCN(Cc1c(O)cccc1OC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C25H36N2O4/c1-29-16-15-27(19-22-23(28)8-6-10-25(22)31-3)17-20-11-13-26(14-12-20)18-21-7-4-5-9-24(21)30-2/h4-10,20,28H,11-19H2,1-3H3
• InChIKey: OQVZENOZEKUDTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.563764
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.459894
• LogD (pH = 7.4): 0.78573567
• Log P: 2.396545
• 摩尔折射率: 125.4332 cm^3
• 极化性: 48.833176 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.85
• LOG S: -2.18
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8