N-[2-(2-fluorophenyl)-1-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 330946
• 分子式: C23H25FN4O3S
• 平均质量: 456.5330032
• 单一同位素质量: 456.1631399
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(C(=O)c3nnsc3)CC2)C)c(occ1)C
• Canonical SMILES: O=C(c1nnsc1)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C23H25FN4O3S/c1-15-18(9-12-31-15)22(29)27(2)21(13-17-5-3-4-6-19(17)24)16-7-10-28(11-8-16)23(30)20-14-32-26-25-20/h3-6,9,12,14,16,21H,7-8,10-11,13H2,1-2H3
• InChIKey: LLQHPZLOYREHOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3697119
• LogD (pH = 7.4): 3.369712
• Log P: 3.369712
• 摩尔折射率: 120.9839 cm^3
• 极化性: 44.545567 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -4.11
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6