N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 714756
• 分子式: C19H21N5OS2
• 平均质量: 399.53294
• 单一同位素质量: 399.11875232
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3ncsc3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cscn1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H21N5OS2/c1-13-22-23-19(27-13)15-3-2-4-16(9-15)21-18(25)14-5-7-24(8-6-14)10-17-11-26-12-20-17/h2-4,9,11-12,14H,5-8,10H2,1H3,(H,21,25)
• InChIKey: FZWWKKFINDTYQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.732844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57031
• LogD (pH = 7.4): 1.9380076
• Log P: 2.0852008
• 摩尔折射率: 120.8196 cm^3
• 极化性: 41.546352 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.82
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5