(1S,4S)-2-(3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 402629
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)CCc3ccccc3)ccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1cccc(c1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C26H32N2O2/c29-26(28-19-21-9-10-23(28)17-21)22-7-4-8-25(18-22)30-24-12-15-27(16-13-24)14-11-20-5-2-1-3-6-20/h1-8,18,21,23-24H,9-17,19H2/t21-,23-/m0/s1
• InChIKey: VRERCMUPJMUKQW-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-(3-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-(3-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8566507
• LogD (pH = 7.4): 2.525694
• Log P: 3.9550805
• 摩尔折射率: 120.7639 cm^3
• 极化性: 46.646683 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.36
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6