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

• ChemBase编号: 794502
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C(=O)(N1CCC(CC1)(c1cnccc1)O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H24N2O2/c24-20(14-17-8-7-16-4-1-2-6-19(16)17)23-12-9-21(25,10-13-23)18-5-3-11-22-15-18/h1-6,11,15,17,25H,7-10,12-14H2
• InChIKey: KZOLVTWZLAGLTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.7855625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7268351
• LogD (pH = 7.4): 1.7805743
• Log P: 1.7813159
• 摩尔折射率: 97.4394 cm^3
• 极化性: 37.725227 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.53
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3