(3S,5R)-N3-(6-methylpyridin-3-yl)-N5-(oxan-4-yl)piperidine-3,5-dicarboxamide

• ChemBase编号: 394513
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NC2CCOCC2)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)NC1CCOCC1)Nc1ccc(nc1)C
• InChI: InChI=1S/C18H26N4O3/c1-12-2-3-16(11-20-12)22-18(24)14-8-13(9-19-10-14)17(23)21-15-4-6-25-7-5-15/h2-3,11,13-15,19H,4-10H2,1H3,(H,21,23)(H,22,24)/t13-,14+/m1/s1
• InChIKey: UKHPTLSBPYQYOE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(6-methylpyridin-3-yl)-N5-(oxan-4-yl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(6-methylpyridin-3-yl)-N5-(oxan-4-yl)piperidine-3,5-dicarboxamide
• 别名: (3S*,5R*)-N-(6-methylpyridin-3-yl)-N'-(tetrahydro-2H-pyran-4-yl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.8223
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.0087075
• LogD (pH = 7.4): -2.419717
• Log P: -0.8592892
• 摩尔折射率: 94.9135 cm^3
• 极化性: 36.485203 Å^3
• 极化表面积: 92.35 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: 5
• 质子供体: 3
• Log P: -0.3
• LOG S: -2.78
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4