methyl 1-{2-hydroxy-3-[3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate

• ChemBase编号: 841045
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: c1(onc(c1)C)CN(Cc1cc(OCC(CN2CCC(C(=O)OC)CC2)O)ccc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN(Cc1onc(c1)C)C)O
• InChI: InChI=1S/C23H33N3O5/c1-17-11-22(31-24-17)15-25(2)13-18-5-4-6-21(12-18)30-16-20(27)14-26-9-7-19(8-10-26)23(28)29-3/h4-6,11-12,19-20,27H,7-10,13-16H2,1-3H3
• InChIKey: OJWYPHSSSGPDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-hydroxy-3-[3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{2-hydroxy-3-[3-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate
• 别名: methyl 1-{2-hydroxy-3-[3-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)phenoxy]propyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6795464
• LogD (pH = 7.4): 0.6250648
• Log P: 1.5046754
• 摩尔折射率: 118.7201 cm^3
• 极化性: 46.00488 Å^3
• 极化表面积: 88.27 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: 1
• Log P: 1.12
• LOG S: -2.56
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 10