2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(4-fluorophenyl)ethyl]-5-methoxybenzamide

• ChemBase编号: 490671
• 分子式: C26H33FN2O3
• 平均质量: 440.5502232
• 单一同位素质量: 440.24752115
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1ccc(cc1)F)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H33FN2O3/c1-31-23-10-11-25(32-22-13-16-29(17-14-22)21-4-2-3-5-21)24(18-23)26(30)28-15-12-19-6-8-20(27)9-7-19/h6-11,18,21-22H,2-5,12-17H2,1H3,(H,28,30)
• InChIKey: WRUCZRQYHGRDPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(4-fluorophenyl)ethyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(4-fluorophenyl)ethyl]-5-methoxybenzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[2-(4-fluorophenyl)ethyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.724075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8965775
• LogD (pH = 7.4): 2.2168188
• Log P: 4.2695637
• 摩尔折射率: 124.4078 cm^3
• 极化性: 47.76983 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -6.28
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7