2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]benzamide

• ChemBase编号: 479742
• 分子式: C23H31ClN2O4
• 平均质量: 434.95624
• 单一同位素质量: 434.19723516
• SMILES: c1(C(=O)NC(C(O)(CC=C)CC=C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: C=CCC(C(NC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C)C)(CC=C)O
• InChI: InChI=1S/C23H31ClN2O4/c1-5-11-23(29,12-6-2)16(3)25-22(28)20-15-18(24)7-8-21(20)30-19-9-13-26(14-10-19)17(4)27/h5-8,15-16,19,29H,1-2,9-14H2,3-4H3,(H,25,28)
• InChIKey: UGQQOIIYAPMAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-5-chlorobenzamide

理论计算性质

JChem

• Acid pKa: 13.595246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4974668
• LogD (pH = 7.4): 2.4974666
• Log P: 2.4974668
• 摩尔折射率: 119.1297 cm^3
• 极化性: 45.80154 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -4.75
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9