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

• ChemBase编号: 406623
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: n1c(cc(o1)CNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)c1ncccc1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H25N5O4/c26-19(23-13-16-10-18(24-29-16)17-3-1-2-4-22-17)14-9-15(12-21-11-14)20(27)25-5-7-28-8-6-25/h1-4,10,14-15,21H,5-9,11-13H2,(H,23,26)/t14-,15+/m1/s1
• InChIKey: JBKGXAUOEAVUTN-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.67532 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
• Acid pKa: 13.468666
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5713394
• LogD (pH = 7.4): -2.0952241
• Log P: -0.5362927
• 摩尔折射率: 104.5836 cm^3

Provided by Chembridge

• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2
• Log P: -1.6
• LOG S: -2.06