N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-amine

• ChemBase编号: 863656
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(c(onc1C)C)CNC1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(c1cccs1)N1CCC(CC1)NCc1c(C)noc1C
• InChI: InChI=1S/C16H21N3O2S/c1-11-14(12(2)21-18-11)10-17-13-5-7-19(8-6-13)16(20)15-4-3-9-22-15/h3-4,9,13,17H,5-8,10H2,1-2H3
• InChIKey: YEATUPXFMHQQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-amine
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-1-(2-thienylcarbonyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7529578
• LogD (pH = 7.4): -0.2300486
• Log P: 1.2478278
• 摩尔折射率: 87.7719 cm^3
• 极化性: 32.811325 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.67
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4