(1R,5S)-6-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane

• ChemBase编号: 347798
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: N1(C(=O)c2c(OC3CCN(Cc4ccncc4)CC3)ccc(c2)C)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@H]2C[C@@H]1CCC2)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C26H33N3O2/c1-19-5-6-25(24(15-19)26(30)29-18-21-3-2-4-22(29)16-21)31-23-9-13-28(14-10-23)17-20-7-11-27-12-8-20/h5-8,11-12,15,21-23H,2-4,9-10,13-14,16-18H2,1H3/t21-,22+/m1/s1
• InChIKey: BUICECJPVPVOFK-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-(5-methyl-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96425337
• LogD (pH = 7.4): 2.7266994
• Log P: 3.406737
• 摩尔折射率: 123.4942 cm^3
• 极化性: 47.577595 Å^3
• 极化表面积: 45.67 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: 3.18
• LOG S: -4.09
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5