4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-fluoroethyl)-3-methoxybenzamide

• ChemBase编号: 651834
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCF)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: FCCNC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H29FN2O3/c1-25-19-14-15(20(24)22-11-10-21)6-7-18(19)26-17-8-12-23(13-9-17)16-4-2-3-5-16/h6-7,14,16-17H,2-5,8-13H2,1H3,(H,22,24)
• InChIKey: DNEKOJUZQLULCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-fluoroethyl)-3-methoxybenzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-fluoroethyl)-3-methoxybenzamide
• 别名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-fluoroethyl)-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.669042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.048183
• LogD (pH = 7.4): 0.29848617
• Log P: 2.3147173
• 摩尔折射率: 99.424 cm^3
• 极化性: 38.231804 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: 2.78
• LOG S: -4.23
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7