(1S,4S)-2-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 745379
• 分子式: C18H23ClN2O2
• 平均质量: 334.84042
• 单一同位素质量: 334.14480567
• SMILES: N1(C(=O)C2(Oc3ccc(Cl)cc3)CCNCC2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H23ClN2O2/c19-14-2-5-16(6-3-14)23-18(7-9-20-10-8-18)17(22)21-12-13-1-4-15(21)11-13/h2-3,5-6,13,15,20H,1,4,7-12H2/t13-,15-/m0/s1
• InChIKey: CVFJRUDOTBYMSX-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{[4-(4-chlorophenoxy)piperidin-4-yl]carbonyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.975668
• LogD (pH = 7.4): 0.035104673
• Log P: 2.2114906
• 摩尔折射率: 89.7746 cm^3
• 极化性: 35.517834 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.59
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3