2-hydroxy-N-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 578432
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CC(CNC(=O)CO)CCC1
• Canonical SMILES: OCC(=O)NCC1CCCN(C1)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C19H28N2O3/c1-24-18-9-16-6-2-5-15(16)8-17(18)12-21-7-3-4-14(11-21)10-20-19(23)13-22/h8-9,14,22H,2-7,10-13H2,1H3,(H,20,23)
• InChIKey: HVOGBDPCJNPNAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-hydroxy-N-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-hydroxy-N-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.629716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3410474
• LogD (pH = 7.4): 0.41998407
• Log P: 1.4795907
• 摩尔折射率: 95.1921 cm^3
• 极化性: 36.68199 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.26
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6