(1R,3S,5S)-8-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 333132
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: N1(C(=O)C2(Oc3ccc(Cl)cc3)CCNCC2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C1(CCNCC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O3/c20-13-1-5-17(6-2-13)25-19(7-9-21-10-8-19)18(24)22-14-3-4-15(22)12-16(23)11-14/h1-2,5-6,14-16,21,23H,3-4,7-12H2/t14-,15+,16+
• InChIKey: IRXIQEZQMUGZMH-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{[4-(4-chlorophenoxy)piperidin-4-yl]carbonyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9338499
• LogD (pH = 7.4): -0.92307717
• Log P: 1.2533085
• 摩尔折射率: 95.8281 cm^3
• 极化性: 37.99624 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.51
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3