3-[(1-acetylpiperidin-4-yl)oxy]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-4-methoxybenzamide

• ChemBase编号: 342825
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: N1(C(=O)C)CCC(Oc2cc(C(=O)NCC(O)(CC=C)CC=C)ccc2OC)CC1
• Canonical SMILES: C=CCC(CNC(=O)c1ccc(c(c1)OC1CCN(CC1)C(=O)C)OC)(CC=C)O
• InChI: InChI=1S/C23H32N2O5/c1-5-11-23(28,12-6-2)16-24-22(27)18-7-8-20(29-4)21(15-18)30-19-9-13-25(14-10-19)17(3)26/h5-8,15,19,28H,1-2,9-14,16H2,3-4H3,(H,24,27)
• InChIKey: JWMOLKHFVXGLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-4-methoxybenzamide
• IUPAC传统名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-4-methoxybenzamide
• 别名: 3-[(1-acetyl-4-piperidinyl)oxy]-N-(2-allyl-2-hydroxy-4-penten-1-yl)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.124832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3191756
• LogD (pH = 7.4): 1.3191758
• Log P: 1.319176
• 摩尔折射率: 116.3693 cm^3
• 极化性: 44.60901 Å^3
• 极化表面积: 88.1 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: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -4.02
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 9