2-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

• ChemBase编号: 399310
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)CC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CN2CC[C@H]([C@@H](C2)O)N)ccc1OC
• InChI: InChI=1S/C16H25N3O4/c1-22-14-4-3-11(7-15(14)23-2)8-18-16(21)10-19-6-5-12(17)13(20)9-19/h3-4,7,12-13,20H,5-6,8-10,17H2,1-2H3,(H,18,21)/t12-,13-/m1/s1
• InChIKey: ZOKXIAFGJLYHEJ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• 别名: 2-[(3R*,4R*)-4-amino-3-hydroxypiperidin-1-yl]-N-(3,4-dimethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.184302
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.598602
• LogD (pH = 7.4): -3.317827
• Log P: -0.9851001
• 摩尔折射率: 86.8095 cm^3
• 极化性: 34.265476 Å^3
• 极化表面积: 97.05 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: 6
• 质子供体: 3
• Log P: -0.22
• LOG S: -2.68
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 6