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

• ChemBase编号: 733826
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N(Cc1ccc(cc1)O)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(cc1)O)Cc1ccncc1
• InChI: InChI=1S/C22H31N3O2/c1-27-15-14-24-12-8-21(9-13-24)18-25(17-20-6-10-23-11-7-20)16-19-2-4-22(26)5-3-19/h2-7,10-11,21,26H,8-9,12-18H2,1H3
• InChIKey: VWPJSUMRTNFJQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.90881 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 9.76107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.919944
• LogD (pH = 7.4): -0.81686074
• Log P: 1.8447063
• 摩尔折射率: 110.3499 cm^3

Provided by Chembridge

• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -1.56