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

• ChemBase编号: 722729
• 分子式: C18H28N4O2S2
• 平均质量: 396.57052
• 单一同位素质量: 396.16536816
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCSc1sc(nn1)C)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C18H28N4O2S2/c1-13-20-21-18(26-13)25-10-9-19-17(24)15-7-8-16(23)22(12-15)11-14-5-3-2-4-6-14/h14-15H,2-12H2,1H3,(H,19,24)
• InChIKey: BOLIIJWHZBDVDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.118315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7509148
• LogD (pH = 7.4): 1.7509174
• Log P: 1.7509176
• 摩尔折射率: 106.6017 cm^3
• 极化性: 40.718487 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: 2.02
• LOG S: -4.6
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7