1-cyclopropyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 827559
• 分子式: C15H22N4O2S2
• 平均质量: 354.49078
• 单一同位素质量: 354.11841796
• SMILES: N1(CC(C(=O)NCCCSc2sc(nn2)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H22N4O2S2/c1-10-17-18-15(23-10)22-8-2-7-16-14(21)11-3-6-13(20)19(9-11)12-4-5-12/h11-12H,2-9H2,1H3,(H,16,21)
• InChIKey: CNULLKAVFKBCFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.956252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31806332
• LogD (pH = 7.4): 0.31806594
• Log P: 0.318066
• 摩尔折射率: 92.7793 cm^3
• 极化性: 35.225403 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.59
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7