(3R,5S)-5-(morpholine-4-carbonyl)-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 486796
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2nccnc2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCc1cnccn1
• InChI: InChI=1S/C17H25N5O3/c23-16(21-2-1-15-12-18-3-4-20-15)13-9-14(11-19-10-13)17(24)22-5-7-25-8-6-22/h3-4,12-14,19H,1-2,5-11H2,(H,21,23)/t13-,14+/m1/s1
• InChIKey: FDCZSFUIFLDRAK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(morpholine-4-carbonyl)-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(morpholine-4-carbonyl)-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: (3R*,5S*)-5-(morpholin-4-ylcarbonyl)-N-(2-pyrazin-2-ylethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.213023
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.174
• LogD (pH = 7.4): -3.697894
• Log P: -2.138953
• 摩尔折射率: 90.8922 cm^3
• 极化性: 35.702374 Å^3
• 极化表面积: 96.45 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: -1.83
• LOG S: -1.48
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5