1-{2-hydroxy-3-[4-methoxy-2-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]propyl}piperidin-4-ol

• ChemBase编号: 578948
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CNCCc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)CNCCc1cccnc1)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C23H33N3O4/c1-29-22-4-5-23(30-17-21(28)16-26-11-7-20(27)8-12-26)19(13-22)15-25-10-6-18-3-2-9-24-14-18/h2-5,9,13-14,20-21,25,27-28H,6-8,10-12,15-17H2,1H3
• InChIKey: NBHQNPDLNQQPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[4-methoxy-2-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[4-methoxy-2-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[4-methoxy-2-({[2-(3-pyridinyl)ethyl]amino}methyl)phenoxy]propyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045884
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.015808
• LogD (pH = 7.4): -1.7710525
• Log P: 0.7180832
• 摩尔折射率: 117.149 cm^3
• 极化性: 45.956398 Å^3
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.51
• LOG S: -2.03
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 10