N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 850858
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: c1(C(=O)NCC(O)(CC=C)CC=C)c(OC2CCN(C(=O)COC)CC2)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)NCC(CC=C)(CC=C)O
• InChI: InChI=1S/C23H32N2O5/c1-4-12-23(28,13-5-2)17-24-22(27)19-8-6-7-9-20(19)30-18-10-14-25(15-11-18)21(26)16-29-3/h4-9,18,28H,1-2,10-17H2,3H3,(H,24,27)
• InChIKey: OOYHSEYKFIDWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 13.874799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3027256
• LogD (pH = 7.4): 1.3027256
• Log P: 1.3027257
• 摩尔折射率: 116.3595 cm^3
• 极化性: 44.62602 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.63
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 10