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

• ChemBase编号: 558383
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(=O)c2c(OC3CCN(Cc4ncccc4)CC3)cccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccccn1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C24H29N3O2/c28-24(27-16-18-8-9-20(27)15-18)22-6-1-2-7-23(22)29-21-10-13-26(14-11-21)17-19-5-3-4-12-25-19/h1-7,12,18,20-21H,8-11,13-17H2/t18-,20-/m0/s1
• InChIKey: ZXZCQZQIRUXNGX-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-(2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-(2-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-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): 0.9220379
• LogD (pH = 7.4): 2.3526847
• Log P: 2.5302188
• 摩尔折射率: 113.3298 cm^3
• 极化性: 43.970856 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: 2.12
• LOG S: -2.57
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5