N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 316721
• 分子式: C20H27FN4OS
• 平均质量: 390.5179832
• 单一同位素质量: 390.18896072
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)c(nns1)C
• Canonical SMILES: CCN(C(=O)c1snnc1C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H27FN4OS/c1-3-25(20(26)19-15(2)22-23-27-19)14-17-7-5-10-24(13-17)11-9-16-6-4-8-18(21)12-16/h4,6,8,12,17H,3,5,7,9-11,13-14H2,1-2H3
• InChIKey: WXFSCJANBQFALX-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)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28462845
• LogD (pH = 7.4): 2.0347347
• Log P: 3.1653934
• 摩尔折射率: 108.1063 cm^3
• 极化性: 40.287964 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: 2.33
• LOG S: -3.36
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6