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

• ChemBase编号: 792143
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCc2noc(c2)CC(C)C)CNC1)N1CCOCC1
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)[C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H30N4O4/c1-13(2)7-17-9-16(22-27-17)12-21-18(24)14-8-15(11-20-10-14)19(25)23-3-5-26-6-4-23/h9,13-15,20H,3-8,10-12H2,1-2H3,(H,21,24)/t14-,15-/m1/s1
• InChIKey: BZCFNPAMAQAVFE-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.842451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1574438
• LogD (pH = 7.4): -1.6813363
• Log P: -0.12240399
• 摩尔折射率: 100.7719 cm^3
• 极化性: 38.93599 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.28
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6