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

• ChemBase编号: 377477
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NC(C(O)(CC=C)CC=C)C)ccc2)CC1)C1CC1
• Canonical SMILES: C=CCC(C(NC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1)C)(CC=C)O
• InChI: InChI=1S/C25H34N2O4/c1-4-13-25(30,14-5-2)18(3)26-23(28)20-7-6-8-22(17-20)31-21-11-15-27(16-12-21)24(29)19-9-10-19/h4-8,17-19,21,30H,1-2,9-16H2,3H3,(H,26,28)
• InChIKey: ZVCNDIJGUZZOJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]benzamide
• 别名: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 13.965102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.673218
• LogD (pH = 7.4): 2.6732183
• Log P: 2.6732185
• 摩尔折射率: 121.7241 cm^3
• 极化性: 46.873184 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -5.09
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 10