1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 821544
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H24N4O4S/c1-12-15(13(2)24-18-12)25(21,22)20-7-4-5-14(11-20)16-17-6-8-19(16)9-10-23-3/h6,8,14H,4-5,7,9-11H2,1-3H3
• InChIKey: TTYJDCAIZGTOFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32921976
• LogD (pH = 7.4): 0.30123368
• Log P: 0.32901052
• 摩尔折射率: 94.1704 cm^3
• 极化性: 36.257847 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.32
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5