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

• ChemBase编号: 405888
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: c1(C2CN(C(=O)CSc3oc(nn3)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CSc1nnc(o1)C
• InChI: InChI=1S/C16H23N5O3S/c1-12-18-19-16(24-12)25-11-14(22)21-6-3-4-13(10-21)15-17-5-7-20(15)8-9-23-2/h5,7,13H,3-4,6,8-11H2,1-2H3
• InChIKey: OIQRLGKEJISITQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.706083
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.85442334
• LogD (pH = 7.4): -0.22363974
• Log P: -0.19581875
• 摩尔折射率: 96.4822 cm^3
• 极化性: 36.29405 Å^3
• 极化表面积: 86.28 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: 6
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.02
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7