N-({1-[(2-chloro-5-fluorophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 401098
• 分子式: C18H18ClFN2O2
• 平均质量: 348.7991232
• 单一同位素质量: 348.10408373
• SMILES: c1(CN2CC(=CCC2)CNC(=O)c2occc2)c(ccc(c1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC=C(C1)CNC(=O)c1ccco1)Cl
• InChI: InChI=1S/C18H18ClFN2O2/c19-16-6-5-15(20)9-14(16)12-22-7-1-3-13(11-22)10-21-18(23)17-4-2-8-24-17/h2-6,8-9H,1,7,10-12H2,(H,21,23)
• InChIKey: GBVLSJGUFVTWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-chloro-5-fluorophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[(2-chloro-5-fluorophenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)furan-2-carboxamide
• 别名: N-{[1-(2-chloro-5-fluorobenzyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.027596
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6591325
• LogD (pH = 7.4): 2.8137271
• Log P: 2.8947172
• 摩尔折射率: 92.9459 cm^3
• 极化性: 34.642097 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 3.07
• LOG S: -4.37
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5