ethyl 4-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 668116
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H34N4O3/c1-3-28-21(27)24-13-8-18(9-14-24)25-15-10-19(20(26)16-25)23(2)12-7-17-6-4-5-11-22-17/h4-6,11,18-20,26H,3,7-10,12-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: MESNDMMXEVYBIV-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl (3R*,4R*)-3-hydroxy-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 14.22414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.098404
• LogD (pH = 7.4): -1.5097793
• Log P: 0.5817658
• 摩尔折射率: 109.2637 cm^3
• 极化性: 42.937706 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.92
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5