2-methoxy-6-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenol

• ChemBase编号: 493322
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(c(OC)ccc1)O)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc(c1O)OC)Cc1ccncc1
• InChI: InChI=1S/C23H33N3O3/c1-28-15-14-25-12-8-20(9-13-25)17-26(16-19-6-10-24-11-7-19)18-21-4-3-5-22(29-2)23(21)27/h3-7,10-11,20,27H,8-9,12-18H2,1-2H3
• InChIKey: VLGPTEOKMXUTLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenol
• IUPAC传统名: 2-methoxy-6-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenol
• 别名: 2-methoxy-6-{[{[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.13257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8493912
• LogD (pH = 7.4): -0.74568474
• Log P: 1.3032554
• 摩尔折射率: 116.8131 cm^3
• 极化性: 45.416676 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -1.06
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8