1-{3-[3-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 409980
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: c1(c(onc1C)C)CN(Cc1cc(OCC(CN2CCC(CC2)O)O)ccc1)C
• Canonical SMILES: OC1CCN(CC1)CC(COc1cccc(c1)CN(Cc1c(C)noc1C)C)O
• InChI: InChI=1S/C22H33N3O4/c1-16-22(17(2)29-23-16)14-24(3)12-18-5-4-6-21(11-18)28-15-20(27)13-25-9-7-19(26)8-10-25/h4-6,11,19-20,26-27H,7-10,12-15H2,1-3H3
• InChIKey: LTBGUUZKZUXHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[3-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-[3-(3-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]methyl}phenoxy)-2-hydroxypropyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.045899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8244917
• LogD (pH = 7.4): -0.4109411
• Log P: 0.88329047
• 摩尔折射率: 114.5656 cm^3
• 极化性: 43.926388 Å^3
• 极化表面积: 82.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.55
• 极化表面积: 82.2 Å^2
• 可自由旋转的化学键: 9