ethyl 4-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 362173
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: N1(C[C@H]([C@H](N2CCCCCC2)CC1)O)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C19H35N3O3/c1-2-25-19(24)21-12-7-16(8-13-21)22-14-9-17(18(23)15-22)20-10-5-3-4-6-11-20/h16-18,23H,2-15H2,1H3/t17-,18-/m1/s1
• InChIKey: YPNYPVUKJUZABE-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl (3R*,4R*)-4-(1-azepanyl)-3-hydroxy-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 14.224281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9328494
• LogD (pH = 7.4): -1.8203005
• Log P: 1.0514152
• 摩尔折射率: 99.3738 cm^3
• 极化性: 39.115982 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.68
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 2