2-({[2-(dimethylamino)ethyl]({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)amino}methyl)phenol

• ChemBase编号: 726377
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: N1(Cc2c(OC)cccc2)CC(CN(Cc2c(O)cccc2)CCN(C)C)CCC1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(Cc1ccccc1O)CCN(C)C
• InChI: InChI=1S/C25H37N3O2/c1-26(2)15-16-28(19-22-10-4-6-12-24(22)29)18-21-9-8-14-27(17-21)20-23-11-5-7-13-25(23)30-3/h4-7,10-13,21,29H,8-9,14-20H2,1-3H3
• InChIKey: NRDVZPAUEMIGQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -2.3307672
• LogD (pH = 7.4): 0.89663714
• Log P: 2.365073
• 摩尔折射率: 125.8468 cm^3
• 极化性: 49.026913 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 8.175438
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 4.69
• LOG S: -1.35
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1