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

• ChemBase编号: 665977
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H31N3O2/c29-25(28-17-19-4-3-6-22(28)16-19)20-7-9-23(10-8-20)30-24-11-14-27(15-12-24)18-21-5-1-2-13-26-21/h1-2,5,7-10,13,19,22,24H,3-4,6,11-12,14-18H2/t19-,22+/m1/s1
• InChIKey: OMYMNLJNSKIJRT-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-(4-{[1-(2-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): 1.313164
• LogD (pH = 7.4): 2.777851
• Log P: 2.9747875
• 摩尔折射率: 117.9308 cm^3
• 极化性: 45.811108 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: 2.68
• LOG S: -3.99
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5