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

• ChemBase编号: 360608
• 分子式: C17H21FN4OS
• 平均质量: 348.4382432
• 单一同位素质量: 348.14201053
• SMILES: c1(c(nns1)C)C(=O)NCC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)CNC(=O)c1snnc1C
• InChI: InChI=1S/C17H21FN4OS/c1-12-16(24-21-20-12)17(23)19-9-13-5-4-8-22(10-13)11-14-6-2-3-7-15(14)18/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,19,23)
• InChIKey: FSLUIXNIEJKNMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.512041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09957672
• LogD (pH = 7.4): 1.6544691
• Log P: 2.296248
• 摩尔折射率: 93.706 cm^3
• 极化性: 34.86177 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5