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

• ChemBase编号: 431187
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2noc(c2)C2CC2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCc1noc(c1)C1CC1
• InChI: InChI=1S/C18H26N4O4/c23-17(20-11-15-8-16(26-21-15)12-1-2-12)13-7-14(10-19-9-13)18(24)22-3-5-25-6-4-22/h8,12-14,19H,1-7,9-11H2,(H,20,23)/t13-,14+/m1/s1
• InChIKey: HGRQTEKPHYNBEL-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.69805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9877841
• LogD (pH = 7.4): -2.5116768
• Log P: -0.95274484
• 摩尔折射率: 94.2917 cm^3
• 极化性: 36.390762 Å^3
• 极化表面积: 96.7 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: 6
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.47
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5