2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-benzoylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 446352
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(CC(=O)N2CCN(C(=O)c3ccccc3)CC2)[C@H]2C[C@H](C1)CC2
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccccc1)CN1C[C@H]2C[C@H]1CC2
• InChI: InChI=1S/C19H25N3O2/c23-18(14-22-13-15-6-7-17(22)12-15)20-8-10-21(11-9-20)19(24)16-4-2-1-3-5-16/h1-5,15,17H,6-14H2/t15-,17-/m1/s1
• InChIKey: YYVYIFGVLRUGAI-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-benzoylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-benzoylpiperazin-1-yl)ethanone
• 别名: (1R*,4R*)-2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Log P: 1.0383238
• 摩尔折射率: 93.2323 cm^3
• 极化性: 35.808624 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.668179
• LogD (pH = 7.4): 0.104208656

Provided by Chembridge

• Log P: 2.12
• LOG S: -3.4
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0