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

• ChemBase编号: 412079
• 分子式: C24H35N3O5
• 平均质量: 445.5518
• 单一同位素质量: 445.25767124
• SMILES: N1(CC(COc2c(cc(cc2)CNCCCOc2cnccc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCCCOc2cccnc2)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H35N3O5/c1-30-24-14-19(15-25-10-3-13-31-22-4-2-9-26-16-22)5-6-23(24)32-18-21(29)17-27-11-7-20(28)8-12-27/h2,4-6,9,14,16,20-21,25,28-29H,3,7-8,10-13,15,17-18H2,1H3
• InChIKey: BWYNJRMXQRSAMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045735
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -5.4175606
• LogD (pH = 7.4): -2.3145652
• Log P: 0.4089582
• 摩尔折射率: 123.199 cm^3
• 极化性: 48.560886 Å^3
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.19
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 12