2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(2-methylprop-2-en-1-yl)benzamide

• ChemBase编号: 446371
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: c1(C(=O)NCC(=C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: CC(=C)CNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H23ClN2O3/c1-12(2)11-20-18(23)16-10-14(19)4-5-17(16)24-15-6-8-21(9-7-15)13(3)22/h4-5,10,15H,1,6-9,11H2,2-3H3,(H,20,23)
• InChIKey: XXZLWFDFORKTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(2-methylprop-2-en-1-yl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(2-methylprop-2-en-1-yl)benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-(2-methyl-2-propen-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.704907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.722247
• LogD (pH = 7.4): 1.722247
• Log P: 1.7222471
• 摩尔折射率: 94.4681 cm^3
• 极化性: 36.223137 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -4.28
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5