N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 741811
• 分子式: C19H21N5OS2
• 平均质量: 399.53294
• 单一同位素质量: 399.11875232
• SMILES: C(=O)(N1C(c2nccs2)CCCC1)Nc1sc(nn1)Cc1c(C)cccc1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C19H21N5OS2/c1-13-6-2-3-7-14(13)12-16-22-23-18(27-16)21-19(25)24-10-5-4-8-15(24)17-20-9-11-26-17/h2-3,6-7,9,11,15H,4-5,8,10,12H2,1H3,(H,21,23,25)
• InChIKey: NKRHBDHRDHUTMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
• 别名: N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.264343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7734673
• LogD (pH = 7.4): 3.773074
• Log P: 3.7736397
• 摩尔折射率: 109.4347 cm^3
• 极化性: 40.44214 Å^3
• 极化表面积: 71.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.55
• 极化表面积: 71.01 Å^2