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

• ChemBase编号: 466845
• 分子式: C18H23FN4OS
• 平均质量: 362.4648232
• 单一同位素质量: 362.1576606
• SMILES: c1(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)nsnc1
• Canonical SMILES: CN(C(=O)c1nsnc1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C18H23FN4OS/c1-22(18(24)17-11-20-25-21-17)12-14-5-4-9-23(13-14)10-8-15-6-2-3-7-16(15)19/h2-3,6-7,11,14H,4-5,8-10,12-13H2,1H3
• InChIKey: YPODPTQGVUMUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1,2,5-thiadiazole-3-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-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): -0.16644123
• LogD (pH = 7.4): 1.5814632
• Log P: 2.72434
• 摩尔折射率: 99.0883 cm^3
• 极化性: 36.711815 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.49
• LOG S: -2.64
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6