N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 829435
• 分子式: C19H25FN4OS
• 平均质量: 376.4914032
• 单一同位素质量: 376.17331066
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)nsnc1
• Canonical SMILES: CCN(C(=O)c1nsnc1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H25FN4OS/c1-2-24(19(25)18-12-21-26-22-18)14-16-6-4-9-23(13-16)10-8-15-5-3-7-17(20)11-15/h3,5,7,11-12,16H,2,4,6,8-10,13-14H2,1H3
• InChIKey: ZINFWEKDWSGPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20444846
• LogD (pH = 7.4): 1.9554154
• Log P: 3.081148
• 摩尔折射率: 103.8369 cm^3
• 极化性: 38.54321 Å^3
• 极化表面积: 49.33 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: 3.02
• LOG S: -3.12
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6