3-({[4-(3-fluorophenyl)oxan-4-yl]methyl}amino)-N-(pyridin-3-yl)propanamide

• ChemBase编号: 478305
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(Nc1cnccc1)CCNCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: O=C(Nc1cccnc1)CCNCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C20H24FN3O2/c21-17-4-1-3-16(13-17)20(7-11-26-12-8-20)15-23-10-6-19(25)24-18-5-2-9-22-14-18/h1-5,9,13-14,23H,6-8,10-12,15H2,(H,24,25)
• InChIKey: JQFKBNICPRFWON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-(3-fluorophenyl)oxan-4-yl]methyl}amino)-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-({[4-(3-fluorophenyl)oxan-4-yl]methyl}amino)-N-(pyridin-3-yl)propanamide
• 别名: 3-({[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}amino)-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.673676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3897988
• LogD (pH = 7.4): -0.28444874
• Log P: 1.8150406
• 摩尔折射率: 99.6008 cm^3
• 极化性: 37.86737 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.67
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7