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

• ChemBase编号: 476901
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)C(C)C)c(cc2)OC)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C22H32N2O3/c1-15(2)23-10-8-19(9-11-23)27-21-13-17(5-7-20(21)26-3)22(25)24-14-16-4-6-18(24)12-16/h5,7,13,15-16,18-19H,4,6,8-12,14H2,1-3H3/t16-,18-/m0/s1
• InChIKey: ZFAHPLFAIDEAGE-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61761326
• LogD (pH = 7.4): 0.9982159
• Log P: 2.557658
• 摩尔折射率: 107.0269 cm^3
• 极化性: 41.47561 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.78
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3