N-tert-butyl-5-chloro-2-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 317503
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: c1(C(=O)NC(C)(C)C)c(OC2CCN(CC2)C)ccc(c1)Cl
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1C(=O)NC(C)(C)C)Cl
• InChI: InChI=1S/C17H25ClN2O2/c1-17(2,3)19-16(21)14-11-12(18)5-6-15(14)22-13-7-9-20(4)10-8-13/h5-6,11,13H,7-10H2,1-4H3,(H,19,21)
• InChIKey: NPRVKLOZZPJTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-5-chloro-2-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-tert-butyl-5-chloro-2-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-(tert-butyl)-5-chloro-2-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 13.9366455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26592937
• LogD (pH = 7.4): 1.4918866
• Log P: 2.5747013
• 摩尔折射率: 90.5578 cm^3
• 极化性: 34.915585 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.06
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4