N-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 661705
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)NCC2CCN(Cc3cc(O)ccc3)CC2)c(onc1C)C
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)CNC(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H25N3O3/c1-13-18(14(2)25-21-13)19(24)20-11-15-6-8-22(9-7-15)12-16-4-3-5-17(23)10-16/h3-5,10,15,23H,6-9,11-12H2,1-2H3,(H,20,24)
• InChIKey: XXFQUKPIWPEWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-{[1-(3-hydroxybenzyl)piperidin-4-yl]methyl}-3,5-dimethylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.47236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1507653
• LogD (pH = 7.4): 0.60741425
• Log P: 1.4057478
• 摩尔折射率: 98.0789 cm^3
• 极化性: 36.572002 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.34
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5