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

• ChemBase编号: 566888
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCF
• Canonical SMILES: FCCNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H29FN2O3/c1-25-17-6-7-19(18(14-17)20(24)22-11-10-21)26-16-8-12-23(13-9-16)15-4-2-3-5-15/h6-7,14-16H,2-5,8-13H2,1H3,(H,22,24)
• InChIKey: INGYAJQYHGZONH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.692645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.058251
• LogD (pH = 7.4): 0.26203957
• Log P: 2.3147173
• 摩尔折射率: 99.424 cm^3
• 极化性: 38.23209 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.05
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7