2-(2-chloro-4-{[3-(dimethylamino)piperidin-1-yl]methyl}-6-methoxyphenoxy)acetamide

• ChemBase编号: 702923
• 分子式: C17H26ClN3O3
• 平均质量: 355.85964
• 单一同位素质量: 355.16626939
• SMILES: c1(c(cc(cc1OC)CN1CC(N(C)C)CCC1)Cl)OCC(=O)N
• Canonical SMILES: COc1cc(CN2CCCC(C2)N(C)C)cc(c1OCC(=O)N)Cl
• InChI: InChI=1S/C17H26ClN3O3/c1-20(2)13-5-4-6-21(10-13)9-12-7-14(18)17(15(8-12)23-3)24-11-16(19)22/h7-8,13H,4-6,9-11H2,1-3H3,(H2,19,22)
• InChIKey: LMMNFACYDQPWEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[3-(dimethylamino)piperidin-1-yl]methyl}-6-methoxyphenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[3-(dimethylamino)piperidin-1-yl]methyl}-6-methoxyphenoxy)acetamide
• 别名: 2-(2-chloro-4-{[3-(dimethylamino)piperidin-1-yl]methyl}-6-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.324184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0614104
• LogD (pH = 7.4): -0.7996058
• Log P: 1.3585945
• 摩尔折射率: 95.469 cm^3
• 极化性: 37.376896 Å^3
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.79
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 7