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

• ChemBase编号: 581235
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(CN(Cc2ccncc2)CC2CCN(CC2)CCOC)c(ccc(c1)OC)O
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cc(OC)ccc1O)Cc1ccncc1
• InChI: InChI=1S/C23H33N3O3/c1-28-14-13-25-11-7-20(8-12-25)17-26(16-19-5-9-24-10-6-19)18-21-15-22(29-2)3-4-23(21)27/h3-6,9-10,15,20,27H,7-8,11-14,16-18H2,1-2H3
• InChIKey: ATTOJMUKYUUQCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.95678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8619883
• LogD (pH = 7.4): -0.776367
• Log P: 1.3513668
• 摩尔折射率: 116.8131 cm^3
• 极化性: 45.414223 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: 2.35
• LOG S: -1.54
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8