N-{[(3S,4S)-3-hydroxy-1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl]methyl}morpholine-4-carboxamide

• ChemBase编号: 724371
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)Cc2cnccc2)C[C@H]([C@H](CNC(=O)N2CCOCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)N1CCOCC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C18H26N4O4/c23-16-13-22(17(24)10-14-2-1-4-19-11-14)5-3-15(16)12-20-18(25)21-6-8-26-9-7-21/h1-2,4,11,15-16,23H,3,5-10,12-13H2,(H,20,25)/t15-,16+/m0/s1
• InChIKey: SCSGTIOIXDZDRQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl]methyl}morpholine-4-carboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxy-1-(pyridin-3-ylacetyl)piperidin-4-yl]methyl}morpholine-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -1.52
• LOG S: -0.55
• 极化表面积: 95.0 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.380552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6947186
• LogD (pH = 7.4): -1.6148313
• Log P: -1.6136844
• 摩尔折射率: 95.2752 cm^3
• 极化性: 36.84219 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4