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

• ChemBase编号: 714855
• 分子式: C14H23N7O3
• 平均质量: 337.37752
• 单一同位素质量: 337.18623763
• SMILES: n1c([nH]nc1CNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)N
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C14H23N7O3/c15-14-18-11(19-20-14)8-17-12(22)9-5-10(7-16-6-9)13(23)21-1-3-24-4-2-21/h9-10,16H,1-8H2,(H,17,22)(H3,15,18,19,20)/t9-,10+/m1/s1
• InChIKey: RBOZOAHYUFXSSB-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.267958
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -5.132305
• LogD (pH = 7.4): -3.5981958
• Log P: -2.949195
• 摩尔折射率: 87.5747 cm^3
• 极化性: 32.800636 Å^3
• 极化表面积: 138.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -2.58
• LOG S: -0.77
• 极化表面积: 138.26 Å^2
• 可自由旋转的化学键: 4