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

• ChemBase编号: 588446
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(C(=O)NC2CN(Cc3cc(OC)ccc3)CCC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)NC1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H24N4O2S/c1-3-16-17(25-21-20-16)18(23)19-14-7-5-9-22(12-14)11-13-6-4-8-15(10-13)24-2/h4,6,8,10,14H,3,5,7,9,11-12H2,1-2H3,(H,19,23)
• InChIKey: NOJYLTXEWHBTQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.572671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3298972
• LogD (pH = 7.4): 2.553414
• Log P: 2.6516562
• 摩尔折射率: 99.6397 cm^3
• 极化性: 37.686985 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.93
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6