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

• ChemBase编号: 585715
• 分子式: C28H36N2O3
• 平均质量: 448.59704
• 单一同位素质量: 448.27259302
• SMILES: C(=O)(NCC(O)(CC=C)CC=C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: C=CCC(CNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)(CC=C)O
• InChI: InChI=1S/C28H36N2O3/c1-3-17-28(32,18-4-2)22-29-27(31)24-10-12-25(13-11-24)33-26-15-20-30(21-16-26)19-14-23-8-6-5-7-9-23/h3-13,26,32H,1-2,14-22H2,(H,29,31)
• InChIKey: BRGJAHJKMVXYEI-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]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.199857
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1490418
• LogD (pH = 7.4): 2.8087058
• Log P: 4.2630873
• 摩尔折射率: 135.0025 cm^3
• 极化性: 51.928185 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.34
• LOG S: -5.75
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 12