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

• ChemBase编号: 589489
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)(O)Cn1cncc1)CC1CCc2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c24-19(13-17-6-5-16-3-1-2-4-18(16)17)23-10-7-20(25,8-11-23)14-22-12-9-21-15-22/h1-4,9,12,15,17,25H,5-8,10-11,13-14H2
• InChIKey: QHRZDFPAADZMMY-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-(1H-imidazol-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(1H-imidazol-1-ylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6511734
• LogD (pH = 7.4): 1.1156647
• Log P: 1.1814421
• 摩尔折射率: 96.9242 cm^3
• 极化性: 37.204548 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.18
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4