2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 366783
• 分子式: C20H25N3O3S2
• 平均质量: 419.5608
• 单一同位素质量: 419.13373368
• SMILES: s1c(nnc1C)SCC(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CSc1nnc(s1)C)C
• InChI: InChI=1S/C20H25N3O3S2/c1-13(2)26-17-8-4-6-15(10-17)19(25)16-7-5-9-23(11-16)18(24)12-27-20-22-21-14(3)28-20/h4,6,8,10,13,16H,5,7,9,11-12H2,1-3H3
• InChIKey: HDYDVHMORNWNMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: (3-isopropoxyphenyl)(1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.24522
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5898492
• LogD (pH = 7.4): 2.5898516
• Log P: 2.5898516
• 摩尔折射率: 113.5855 cm^3
• 极化性: 43.180264 Å^3
• 极化表面积: 72.39 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: 0
• Log P: 2.87
• LOG S: -4.65
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 6