3-[3-(4-fluorophenoxy)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 327170
• 分子式: C17H20FN3O2S
• 平均质量: 349.4230032
• 单一同位素质量: 349.12602612
• SMILES: c1(NC(=O)CCN2CC(Oc3ccc(F)cc3)CCC2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCCC(C1)Oc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O2S/c18-13-3-5-14(6-4-13)23-15-2-1-9-21(12-15)10-7-16(22)20-17-19-8-11-24-17/h3-6,8,11,15H,1-2,7,9-10,12H2,(H,19,20,22)
• InChIKey: UVNNOSOSJVICCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenoxy)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-[3-(4-fluorophenoxy)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-[3-(4-fluorophenoxy)piperidin-1-yl]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.769917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4022061
• LogD (pH = 7.4): 2.172299
• Log P: 2.9348264
• 摩尔折射率: 91.7109 cm^3
• 极化性: 34.829323 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.75
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6