methyl 1-({3-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]phenyl}methyl)piperidine-2-carboxylate

• ChemBase编号: 819863
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(NC(=O)c2cc(CN3C(C(=O)OC)CCCC3)ccc2)c(onc1C)C
• Canonical SMILES: COC(=O)C1CCCCN1Cc1cccc(c1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C20H25N3O4/c1-13-18(14(2)27-22-13)21-19(24)16-8-6-7-15(11-16)12-23-10-5-4-9-17(23)20(25)26-3/h6-8,11,17H,4-5,9-10,12H2,1-3H3,(H,21,24)
• InChIKey: LNAUTDOGWNTPNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({3-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]phenyl}methyl)piperidine-2-carboxylate
• IUPAC传统名: methyl 1-({3-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]phenyl}methyl)piperidine-2-carboxylate
• 别名: methyl 1-(3-{[(3,5-dimethylisoxazol-4-yl)amino]carbonyl}benzyl)piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.756152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.72271
• LogD (pH = 7.4): 2.368594
• Log P: 2.388204
• 摩尔折射率: 104.0584 cm^3
• 极化性: 38.764454 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.24
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6