N-[4-(2-fluorophenoxy)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 636257
• 分子式: C23H24FN3O2S
• 平均质量: 425.5189632
• 单一同位素质量: 425.15732624
• SMILES: n1c(sc(c1)CN1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnc(s1)C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C23H24FN3O2S/c1-16-25-14-20(30-16)15-27-12-10-17(11-13-27)23(28)26-18-6-8-19(9-7-18)29-22-5-3-2-4-21(22)24/h2-9,14,17H,10-13,15H2,1H3,(H,26,28)
• InChIKey: FNLUUFDHZSIWET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3830159
• LogD (pH = 7.4): 3.1564894
• Log P: 3.9793413
• 摩尔折射率: 117.1503 cm^3
• 极化性: 44.33613 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: 3.89
• LOG S: -5.32
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6