(3S,5R)-N3-(4-methylphenyl)-N5-(1,2-oxazol-3-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 341457
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2nocc2)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)NCc1ccon1)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H22N4O3/c1-12-2-4-15(5-3-12)21-18(24)14-8-13(9-19-10-14)17(23)20-11-16-6-7-25-22-16/h2-7,13-14,19H,8-11H2,1H3,(H,20,23)(H,21,24)/t13-,14+/m1/s1
• InChIKey: YFCQNXAEDIQGCV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(4-methylphenyl)-N5-(1,2-oxazol-3-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(4-methylphenyl)-N5-(1,2-oxazol-3-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-(isoxazol-3-ylmethyl)-N'-(4-methylphenyl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.492124
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0852323
• LogD (pH = 7.4): -0.609024
• Log P: 0.94973874
• 摩尔折射率: 94.577 cm^3
• 极化性: 35.627598 Å^3
• 极化表面积: 96.26 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: 3
• Log P: 0.01
• LOG S: -3.02
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 5