N-[(4-fluorophenyl)methyl]-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 459181
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: c1(oc(cc1)COC)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2O3/c1-27-16-21-8-7-20(28-21)15-25-12-10-17(11-13-25)4-9-22(26)24-14-18-2-5-19(23)6-3-18/h2-3,5-8,17H,4,9-16H2,1H3,(H,24,26)
• InChIKey: UHJQWYCMXBHYKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-(4-fluorobenzyl)-3-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.719252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.122760035
• LogD (pH = 7.4): 1.6267309
• Log P: 2.7608564
• 摩尔折射率: 107.5421 cm^3
• 极化性: 41.239502 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.2
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8