N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3-(piperidin-3-yl)benzamide

• ChemBase编号: 779641
• 分子式: C17H22N4OS2
• 平均质量: 362.51278
• 单一同位素质量: 362.12350334
• SMILES: s1c(nnc1C)SCCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C17H22N4OS2/c1-12-20-21-17(24-12)23-9-8-19-16(22)14-5-2-4-13(10-14)15-6-3-7-18-11-15/h2,4-5,10,15,18H,3,6-9,11H2,1H3,(H,19,22)
• InChIKey: IZOCOHUQFRCTIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.002901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.232961
• LogD (pH = 7.4): -0.49079782
• Log P: 1.9831942
• 摩尔折射率: 101.6734 cm^3
• 极化性: 38.129097 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.12
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6