2-chloro-5-acetamido-N-[2-(3-hydroxypiperidin-1-yl)ethyl]benzamide

• ChemBase编号: 560326
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: c1(C(=O)NCCN2CC(O)CCC2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C16H22ClN3O3/c1-11(21)19-12-4-5-15(17)14(9-12)16(23)18-6-8-20-7-2-3-13(22)10-20/h4-5,9,13,22H,2-3,6-8,10H2,1H3,(H,18,23)(H,19,21)
• InChIKey: DTIVQPJXEAWETL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-[2-(3-hydroxypiperidin-1-yl)ethyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-[2-(3-hydroxypiperidin-1-yl)ethyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-[2-(3-hydroxypiperidin-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.220708
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4768894
• LogD (pH = 7.4): 0.222061
• Log P: 0.6834243
• 摩尔折射率: 91.2235 cm^3
• 极化性: 34.283947 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.2
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5