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

• ChemBase编号: 775332
• 分子式: C19H25FN4O2S
• 平均质量: 392.4908032
• 单一同位素质量: 392.16822528
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)nnsc1
• Canonical SMILES: COCCN(C(=O)c1csnn1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN4O2S/c1-26-11-10-24(19(25)18-14-27-22-21-18)12-15-6-8-23(9-7-15)13-16-4-2-3-5-17(16)20/h2-5,14-15H,6-13H2,1H3
• InChIKey: YSORCCQQVQZEIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.06367685
• LogD (pH = 7.4): 1.8302615
• Log P: 2.5534327
• 摩尔折射率: 104.9974 cm^3
• 极化性: 39.329876 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.89
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7