2-{2-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 430447
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N(Cc1c(OCCO)cccc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: OCCOc1ccccc1CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• InChI: InChI=1S/C24H35N3O3/c1-29-16-14-26-12-8-22(9-13-26)19-27(18-21-6-10-25-11-7-21)20-23-4-2-3-5-24(23)30-17-15-28/h2-7,10-11,22,28H,8-9,12-20H2,1H3
• InChIKey: GJQJHPNNHIZMKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1173177
• LogD (pH = 7.4): -0.82165104
• Log P: 2.0141013
• 摩尔折射率: 121.1245 cm^3
• 极化性: 47.274094 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -1.25
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 11