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

• ChemBase编号: 515783
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: c1(oc(cc1)CC)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2O2/c1-2-20-8-9-21(27-20)16-25-13-11-17(12-14-25)5-10-22(26)24-15-18-3-6-19(23)7-4-18/h3-4,6-9,17H,2,5,10-16H2,1H3,(H,24,26)
• InChIKey: MVZGXZCLVRLSGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.746729
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6250123
• LogD (pH = 7.4): 2.3135202
• Log P: 3.6871622
• 摩尔折射率: 105.7712 cm^3
• 极化性: 40.461952 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.76
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 7