2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-5-methoxybenzamide

• ChemBase编号: 406985
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: c1(C(=O)NCC(O)(CC=C)CC=C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: C=CCC(CNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1)(CC=C)O
• InChI: InChI=1S/C26H38N2O4/c1-4-14-26(30,15-5-2)19-27-25(29)23-18-22(31-3)10-11-24(23)32-21-12-16-28(17-13-21)20-8-6-7-9-20/h4-5,10-11,18,20-21,30H,1-2,6-9,12-17,19H2,3H3,(H,27,29)
• InChIKey: XMVCZDQCRLYKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-5-methoxybenzamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.587583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07401746
• LogD (pH = 7.4): 1.3943146
• Log P: 3.4469836
• 摩尔折射率: 128.5113 cm^3
• 极化性: 49.70822 Å^3
• 极化表面积: 71.03 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: 3.58
• LOG S: -4.87
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 10