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

• ChemBase编号: 851728
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H29N3O2/c28-24(27-16-18-4-7-21(27)15-18)19-5-8-22(9-6-19)29-23-10-13-26(14-11-23)17-20-3-1-2-12-25-20/h1-3,5-6,8-9,12,18,21,23H,4,7,10-11,13-17H2/t18-,21-/m0/s1
• InChIKey: GAOPLPGIGIUVLB-RXVVDRJESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.57
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.12

JChem

• 摩尔折射率: 113.3298 cm^3
• 极化性: 43.968117 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8685954
• LogD (pH = 7.4): 2.3332825
• Log P: 2.5302188