(1R,5S)-6-(4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane

• ChemBase编号: 859305
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)c4cnccc4)CC3)cc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1ccc(cc1)OC1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C25H29N3O3/c29-24(20-4-2-12-26-16-20)27-13-10-23(11-14-27)31-22-8-6-19(7-9-22)25(30)28-17-18-3-1-5-21(28)15-18/h2,4,6-9,12,16,18,21,23H,1,3,5,10-11,13-15,17H2/t18-,21+/m1/s1
• InChIKey: IMFLGAOPBDVRLJ-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-(4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-(4-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-(4-{[1-(3-pyridinylcarbonyl)-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): 2.2449653
• LogD (pH = 7.4): 2.2498486
• Log P: 2.2499113
• 摩尔折射率: 118.7821 cm^3
• 极化性: 45.281666 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -4.53
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4