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

• ChemBase编号: 459881
• 分子式: C15H24N4O3S2
• 平均质量: 372.50606
• 单一同位素质量: 372.12898265
• SMILES: s1c(nnc1C)SCCCNC(=O)C1CN(C(=O)CC1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H24N4O3S2/c1-11-17-18-15(24-11)23-9-3-6-16-14(21)12-4-5-13(20)19(10-12)7-8-22-2/h12H,3-10H2,1-2H3,(H,16,21)
• InChIKey: BEJUPRWSNMLXBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-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: 14.983954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1944767
• LogD (pH = 7.4): -0.19447409
• Log P: -0.19447404
• 摩尔折射率: 96.6116 cm^3
• 极化性: 36.67385 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.1
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8