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

• ChemBase编号: 321404
• 分子式: C14H22N4O3S2
• 平均质量: 358.47948
• 单一同位素质量: 358.11333258
• SMILES: s1c(nnc1C)SCCNC(=O)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C14H22N4O3S2/c1-10-16-17-14(23-10)22-8-5-15-13(20)11-3-6-18(7-4-11)12(19)9-21-2/h11H,3-9H2,1-2H3,(H,15,20)
• InChIKey: CKXHBRKFLUNSFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.900385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5146028
• LogD (pH = 7.4): -0.5146003
• Log P: -0.5146002
• 摩尔折射率: 92.1098 cm^3
• 极化性: 34.848007 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.35
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7