2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 758441
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)c2ccc(OCC(=O)N3CCCCC3)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1CCCCC1)COc1ccc(cc1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H26N2O3/c23-19(21-10-2-1-3-11-21)14-25-18-8-5-16(6-9-18)20(24)22-13-15-4-7-17(22)12-15/h5-6,8-9,15,17H,1-4,7,10-14H2/t15-,17-/m0/s1
• InChIKey: NUSCOTZTTNZCFN-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy}-1-(piperidin-1-yl)ethanone
• 别名: (1S*,4S*)-2-[4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 16.586706
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8838989
• LogD (pH = 7.4): 1.8838991
• Log P: 1.8838991
• 摩尔折射率: 95.7874 cm^3
• 极化性: 36.805626 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4