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

• ChemBase编号: 692310
• 分子式: C16H23N5O2S2
• 平均质量: 381.51612
• 单一同位素质量: 381.129317
• SMILES: s1c(nnc1C)SCC(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C16H23N5O2S2/c1-12-18-19-16(25-12)24-11-14(22)20-6-3-13(4-7-20)15-17-5-8-21(15)9-10-23-2/h5,8,13H,3-4,6-7,9-11H2,1-2H3
• InChIKey: PZAJOANYJGSSOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.758585
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23053645
• LogD (pH = 7.4): 0.41238073
• Log P: 0.44188014
• 摩尔折射率: 101.0418 cm^3
• 极化性: 38.07878 Å^3
• 极化表面积: 73.14 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: 1.19
• LOG S: -3.0
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7