3-chloro-4-hydroxy-N-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}benzamide

• ChemBase编号: 444811
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: N1(CC(CCNC(=O)c2cc(c(cc2)O)Cl)CCC1)C(C)C
• Canonical SMILES: CC(N1CCCC(C1)CCNC(=O)c1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C17H25ClN2O2/c1-12(2)20-9-3-4-13(11-20)7-8-19-17(22)14-5-6-16(21)15(18)10-14/h5-6,10,12-13,21H,3-4,7-9,11H2,1-2H3,(H,19,22)
• InChIKey: BFFCEQIIPGCMTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-hydroxy-N-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}benzamide
• IUPAC传统名: 3-chloro-4-hydroxy-N-[2-(1-isopropylpiperidin-3-yl)ethyl]benzamide
• 别名: 3-chloro-4-hydroxy-N-[2-(1-isopropylpiperidin-3-yl)ethyl]benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -3.9

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 6.971065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32913354
• LogD (pH = 7.4): 1.6009786
• Log P: 1.6960226
• 摩尔折射率: 90.8563 cm^3
• 极化性: 34.868385 Å^3
• 极化表面积: 52.57 Å^2