1-(1,2-oxazol-3-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 371336
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2nocc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nocc1)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H20N4O2S/c24-19(14-4-7-23(8-5-14)11-17-6-9-25-22-17)21-16-3-1-2-15(10-16)18-12-26-13-20-18/h1-3,6,9-10,12-14H,4-5,7-8,11H2,(H,21,24)
• InChIKey: SZDROLKEGBUZOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2-oxazol-3-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1,2-oxazol-3-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-isoxazolylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.790926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97263587
• LogD (pH = 7.4): 2.3897634
• Log P: 2.5599408
• 摩尔折射率: 102.1523 cm^3
• 极化性: 39.507442 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.61
• LOG S: -3.83
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5