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

• ChemBase编号: 787077
• 分子式: C18H23N7O4
• 平均质量: 401.41972
• 单一同位素质量: 401.18115225
• SMILES: c1(nc(on1)CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)c1ncccn1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H23N7O4/c26-17(22-11-14-23-16(24-29-14)15-20-2-1-3-21-15)12-8-13(10-19-9-12)18(27)25-4-6-28-7-5-25/h1-3,12-13,19H,4-11H2,(H,22,26)/t12-,13-/m1/s1
• InChIKey: WEZCCXWCMLNPKT-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.572423
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.054288
• LogD (pH = 7.4): -2.5060036
• Log P: -0.9448455
• 摩尔折射率: 123.3222 cm^3
• 极化性: 38.710728 Å^3
• 极化表面积: 135.37 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: 9
• 质子供体: 2
• Log P: -1.51
• LOG S: -2.15
• 极化表面积: 135.37 Å^2
• 可自由旋转的化学键: 5