1-(piperidin-1-yl)-3-[2-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 351302
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(CC(COc2c(CNCCOc3cnccc3)cccc2)O)CCCCC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCOc1cccnc1
• InChI: InChI=1S/C22H31N3O3/c26-20(17-25-12-4-1-5-13-25)18-28-22-9-3-2-7-19(22)15-24-11-14-27-21-8-6-10-23-16-21/h2-3,6-10,16,20,24,26H,1,4-5,11-15,17-18H2
• InChIKey: FJBWYQSMNLDRHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-3-[2-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(piperidin-1-yl)-3-[2-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-piperidinyl)-3-[2-({[2-(3-pyridinyloxy)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9446251
• LogD (pH = 7.4): -0.56790936
• Log P: 2.0389762
• 摩尔折射率: 110.2881 cm^3
• 极化性: 43.577156 Å^3
• 极化表面积: 66.85 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: 6
• 质子供体: 2
• Log P: 2.88
• LOG S: -2.41
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 11