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

• ChemBase编号: 353440
• 分子式: C20H28FN5OS
• 平均质量: 405.5326232
• 单一同位素质量: 405.19985976
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)nnsc1
• Canonical SMILES: CN(CCN(C(=O)c1csnn1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H28FN5OS/c1-24(2)10-11-26(20(27)19-15-28-23-22-19)13-16-6-5-9-25(12-16)14-17-7-3-4-8-18(17)21/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3
• InChIKey: MTJDEDQJMVXVPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -0.96
• 极化表面积: 52.57 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5866637
• LogD (pH = 7.4): 0.92259985
• Log P: 2.6606095
• 摩尔折射率: 111.8742 cm^3
• 极化性: 41.966225 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8