(3R,5S)-N3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

• ChemBase编号: 793836
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(onc1C)C)CNC(=O)[C@@H]1C[C@H](C(=O)Nc2cnc(cc2)C)CNC1
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C19H25N5O3/c1-11-4-5-16(9-21-11)23-19(26)15-6-14(7-20-8-15)18(25)22-10-17-12(2)24-27-13(17)3/h4-5,9,14-15,20H,6-8,10H2,1-3H3,(H,22,25)(H,23,26)/t14-,15+/m1/s1
• InChIKey: MFENSFLOVLAXBV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-[(3,5-dimethylisoxazol-4-yl)methyl]-N'-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.818523
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5499861
• LogD (pH = 7.4): -1.9609531
• Log P: -0.4005253
• 摩尔折射率: 102.2338 cm^3
• 极化性: 38.272903 Å^3
• 极化表面积: 109.15 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: 6
• 质子供体: 3
• Log P: 0.11
• LOG S: -3.31
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 5