N-(2,3-dihydro-1H-inden-4-yl)-2-(2-hydroxyethyl)piperidine-1-carboxamide

• ChemBase编号: 735954
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(N1C(CCO)CCCC1)Nc1c2c(CCC2)ccc1
• Canonical SMILES: OCCC1CCCCN1C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C17H24N2O2/c20-12-10-14-7-1-2-11-19(14)17(21)18-16-9-4-6-13-5-3-8-15(13)16/h4,6,9,14,20H,1-3,5,7-8,10-12H2,(H,18,21)
• InChIKey: BWALYIRKZWTVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-2-(2-hydroxyethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-2-(2-hydroxyethyl)piperidine-1-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-2-(2-hydroxyethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.490008
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6124392
• LogD (pH = 7.4): 2.612439
• Log P: 2.6124392
• 摩尔折射率: 85.2422 cm^3
• 极化性: 31.922277 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.31
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3