2-[4-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)-2-methoxyphenoxy]acetamide

• ChemBase编号: 459422
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: N1(CC(CN(C)C)(O)CCC1)Cc1cc(c(OCC(=O)N)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C18H29N3O4/c1-20(2)12-18(23)7-4-8-21(13-18)10-14-5-6-15(16(9-14)24-3)25-11-17(19)22/h5-6,9,23H,4,7-8,10-13H2,1-3H3,(H2,19,22)
• InChIKey: QCDHZGZFMQLFAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)-2-methoxyphenoxy]acetamide
• IUPAC传统名: 2-[4-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)-2-methoxyphenoxy]acetamide
• 别名: 2-[4-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}methyl)-2-methoxyphenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.009948
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5374
• LogD (pH = 7.4): -2.1143365
• Log P: -0.011783493
• 摩尔折射率: 96.8461 cm^3
• 极化性: 37.939224 Å^3
• 极化表面积: 88.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.91
• 极化表面积: 88.26 Å^2
• 可自由旋转的化学键: 8