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

• ChemBase编号: 536043
• 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)C2N(Cc3scnc3)CCCC2)ccc1
• Canonical SMILES: O=C(C1CCCCN1Cc1cncs1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H21N5OS2/c1-13-22-23-19(27-13)14-5-4-6-15(9-14)21-18(25)17-7-2-3-8-24(17)11-16-10-20-12-26-16/h4-6,9-10,12,17H,2-3,7-8,11H2,1H3,(H,21,25)
• InChIKey: NKRAGTOITZKRFE-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-5-ylmethyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(1,3-thiazol-5-ylmethyl)piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(1,3-thiazol-5-ylmethyl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.096595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.450561
• LogD (pH = 7.4): 2.5362077
• Log P: 2.6033635
• 摩尔折射率: 120.7159 cm^3
• 极化性: 41.548008 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: 1.54
• LOG S: -3.43
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5