N-[2-(2-fluorophenyl)-1-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl]-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 369184
• 分子式: C25H28FN3O3S
• 平均质量: 469.5715232
• 单一同位素质量: 469.18354099
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(C(=O)Cc3ncsc3)CC2)C)c(occ1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F)Cc1ncsc1
• InChI: InChI=1S/C25H28FN3O3S/c1-17-21(9-12-32-17)25(31)28(2)23(13-19-5-3-4-6-22(19)26)18-7-10-29(11-8-18)24(30)14-20-15-33-16-27-20/h3-6,9,12,15-16,18,23H,7-8,10-11,13-14H2,1-2H3
• InChIKey: ALZYZKLEMYZJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl]-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl]-N,2-dimethylfuran-3-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(1,3-thiazol-4-ylacetyl)-4-piperidinyl]ethyl}-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.419733
• LogD (pH = 7.4): 3.41993
• Log P: 3.4199326
• 摩尔折射率: 125.9457 cm^3
• 极化性: 47.373985 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 3.66
• LOG S: -4.3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7