2-(2,4-dichlorophenoxy)-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide

• ChemBase编号: 535642
• 分子式: C16H22Cl2N2O3
• 平均质量: 361.26348
• 单一同位素质量: 360.10074793
• SMILES: c1(cc(ccc1OCC(=O)NCCN1CC(CO)CCC1)Cl)Cl
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H22Cl2N2O3/c17-13-3-4-15(14(18)8-13)23-11-16(22)19-5-7-20-6-1-2-12(9-20)10-21/h3-4,8,12,21H,1-2,5-7,9-11H2,(H,19,22)
• InChIKey: XZHYYMOTYONIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-{2-[3-(hydroxymethyl)-1-piperidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.744644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8314002
• LogD (pH = 7.4): 0.9418589
• Log P: 1.7572422
• 摩尔折射率: 91.3969 cm^3
• 极化性: 35.865982 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.74
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7