2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 471422
• 分子式: C14H20N6O2S2
• 平均质量: 368.4776
• 单一同位素质量: 368.10891591
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)CSc2sc(nn2)N)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)CSc1nnc(s1)N
• InChI: InChI=1S/C14H20N6O2S2/c1-19-7-4-16-12(19)11(22)9-2-5-20(6-3-9)10(21)8-23-14-18-17-13(15)24-14/h4,7,9,11,22H,2-3,5-6,8H2,1H3,(H2,15,17)
• InChIKey: WUBDDZKGZGKWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}ethanone
• 别名: (1-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

Provided by Chembridge

• LOG S: -3.45
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.3

JChem

• 摩尔折射率: 95.7216 cm^3
• 极化性: 35.584023 Å^3
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.297033
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7462883
• LogD (pH = 7.4): -0.3914253
• Log P: -0.38339573