(3R,5R)-5-(morpholine-4-carbonyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 711126
• 分子式: C18H23N5O4S
• 平均质量: 405.47132
• 单一同位素质量: 405.14707524
• SMILES: n1c(onc1CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)c1sccc1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C18H23N5O4S/c24-16(20-11-15-21-17(27-22-15)14-2-1-7-28-14)12-8-13(10-19-9-12)18(25)23-3-5-26-6-4-23/h1-2,7,12-13,19H,3-6,8-11H2,(H,20,24)/t12-,13-/m1/s1
• InChIKey: GUQQJTHOVLYCSF-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-5-(morpholine-4-carbonyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-5-(morpholine-4-carbonyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide
• 别名: (3R*,5R*)-5-(morpholin-4-ylcarbonyl)-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.833729
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1875138
• LogD (pH = 7.4): -1.6392295
• Log P: -0.078069516
• 摩尔折射率: 113.1471 cm^3
• 极化性: 39.7875 Å^3
• 极化表面积: 109.59 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: 7
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.45
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5