5-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 635531
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(oc(cc1)CN1CC(Nc2ccc(F)cc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O2/c1-20-18(23)17-9-8-16(24-17)12-22-10-2-3-15(11-22)21-14-6-4-13(19)5-7-14/h4-9,15,21H,2-3,10-12H2,1H3,(H,20,23)
• InChIKey: QNKRAJVQKYDOQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)-N-methylfuran-2-carboxamide
• 别名: 5-({3-[(4-fluorophenyl)amino]-1-piperidinyl}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.26220292
• LogD (pH = 7.4): 1.4218056
• Log P: 1.8519722
• 摩尔折射率: 92.5546 cm^3
• 极化性: 34.13614 Å^3
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.16
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 5