2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 844337
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H26N2O2/c25-22(14-19-8-7-18-5-1-2-6-21(18)19)24-12-9-20(10-13-24)26-16-17-4-3-11-23-15-17/h1-6,11,15,19-20H,7-10,12-14,16H2
• InChIKey: BORHAHRBWIQGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-({[1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-piperidinyl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.440524
• LogD (pH = 7.4): 2.4998484
• Log P: 2.5006738
• 摩尔折射率: 102.301 cm^3
• 极化性: 39.64263 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.15
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5