N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 613790
• 分子式: C17H23N5OS2
• 平均质量: 377.52742
• 单一同位素质量: 377.13440238
• SMILES: s1c(nnc1C)SCCCNC(=O)C1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C17H23N5OS2/c1-13-20-21-17(25-13)24-11-5-9-19-16(23)14-6-4-10-22(12-14)15-7-2-3-8-18-15/h2-3,7-8,14H,4-6,9-12H2,1H3,(H,19,23)
• InChIKey: TZWZIUIDLFDASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 104.5977 cm^3
• 极化性: 39.001778 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.938104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1925826
• LogD (pH = 7.4): 2.0286233
• Log P: 2.0723069

Provided by Chembridge

• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.48