ethyl 4-[(3R,4R)-3-hydroxy-4-(pyridine-3-amido)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 468414
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C19H28N4O4/c1-2-27-19(26)22-9-5-15(6-10-22)23-11-7-16(17(24)13-23)21-18(25)14-4-3-8-20-12-14/h3-4,8,12,15-17,24H,2,5-7,9-11,13H2,1H3,(H,21,25)/t16-,17-/m1/s1
• InChIKey: LAKCUJCTSNCOGT-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3R,4R)-3-hydroxy-4-(pyridine-3-amido)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(3R,4R)-3-hydroxy-4-(pyridine-3-amido)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl (3R*,4R*)-3-hydroxy-4-[(pyridin-3-ylcarbonyl)amino]-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 13.735869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3754237
• LogD (pH = 7.4): -1.603199
• Log P: -0.6037992
• 摩尔折射率: 100.5189 cm^3
• 极化性: 38.844727 Å^3
• 极化表面积: 95.0 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: -0.22
• LOG S: -3.07
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5