N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide

• ChemBase编号: 449894
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(NCC1CN(Cc2cc(c(cc2)OC)O)CCC1)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-19(2,3)18(23)20-11-15-6-5-9-21(13-15)12-14-7-8-17(24-4)16(22)10-14/h7-8,10,15,22H,5-6,9,11-13H2,1-4H3,(H,20,23)
• InChIKey: BMNFFXSFUGEZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• IUPAC传统名: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• 别名: N-{[1-(3-hydroxy-4-methoxybenzyl)piperidin-3-yl]methyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 9.871524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33171332
• LogD (pH = 7.4): 2.0900652
• Log P: 2.677241
• 摩尔折射率: 96.292 cm^3
• 极化性: 37.551437 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: 1.4
• LOG S: -2.83
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6