1-(2-hydroxy-3-{4-methoxy-2-[({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amino)methyl]phenoxy}propyl)piperidin-4-ol

• ChemBase编号: 608306
• 分子式: C23H35N3O5
• 平均质量: 433.5411
• 单一同位素质量: 433.25767124
• SMILES: n1c(cc(o1)CNCc1c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)C(C)C
• Canonical SMILES: COc1ccc(c(c1)CNCc1onc(c1)C(C)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C23H35N3O5/c1-16(2)22-11-21(31-25-22)13-24-12-17-10-20(29-3)4-5-23(17)30-15-19(28)14-26-8-6-18(27)7-9-26/h4-5,10-11,16,18-19,24,27-28H,6-9,12-15H2,1-3H3
• InChIKey: CZGDLZMOUZBMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxy-3-{4-methoxy-2-[({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amino)methyl]phenoxy}propyl)piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[2-({[(3-isopropyl-1,2-oxazol-5-yl)methyl]amino}methyl)-4-methoxyphenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[2-({[(3-isopropyl-5-isoxazolyl)methyl]amino}methyl)-4-methoxyphenoxy]propyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.7284882
• LogD (pH = 7.4): 0.28744885
• Log P: 1.3065332
• 摩尔折射率: 119.6633 cm^3
• 极化性: 46.531246 Å^3
• 极化表面积: 100.22 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: 8
• 质子供体: 3
• Log P: 0.24
• LOG S: -2.5
• 极化表面积: 100.22 Å^2
• 可自由旋转的化学键: 9