3-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 398314
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: c1(CN2CC(CCC(=O)NCc3oc(cc3)C)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)CCC(=O)NCc1ccc(o1)C)F
• InChI: InChI=1S/C22H29FN2O3/c1-16-5-7-20(28-16)13-24-22(26)10-6-17-4-3-11-25(14-17)15-18-12-19(27-2)8-9-21(18)23/h5,7-9,12,17H,3-4,6,10-11,13-15H2,1-2H3,(H,24,26)
• InChIKey: FUQFYWLVRDDPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[1-(2-fluoro-5-methoxybenzyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.295404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73645264
• LogD (pH = 7.4): 2.4824753
• Log P: 3.0849223
• 摩尔折射率: 107.6334 cm^3
• 极化性: 41.15319 Å^3
• 极化表面积: 54.71 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: 3.82
• LOG S: -4.08
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7