(3S,5R)-N-(6-methylpyridin-3-yl)-5-(thiomorpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 664543
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)Nc2cnc(cc2)C)CNC1)N1CCSCC1
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)N1CCSCC1)Nc1ccc(nc1)C
• InChI: InChI=1S/C17H24N4O2S/c1-12-2-3-15(11-19-12)20-16(22)13-8-14(10-18-9-13)17(23)21-4-6-24-7-5-21/h2-3,11,13-14,18H,4-10H2,1H3,(H,20,22)/t13-,14+/m0/s1
• InChIKey: XDJQQCVVUFVLOB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N-(6-methylpyridin-3-yl)-5-(thiomorpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3S,5R)-N-(6-methylpyridin-3-yl)-5-(thiomorpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3S*,5R*)-N-(6-methylpyridin-3-yl)-5-(thiomorpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.82407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3849275
• LogD (pH = 7.4): -1.7957383
• Log P: -0.23564047
• 摩尔折射率: 96.6948 cm^3
• 极化性: 37.001797 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3