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

• ChemBase编号: 740725
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H26N4O2S/c1-14-16(25-13-20-14)3-4-17(23)21-8-5-15(6-9-21)18-19-7-10-22(18)11-12-24-2/h7,10,13,15H,3-6,8-9,11-12H2,1-2H3
• InChIKey: WMIHOERUSRHHSE-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}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39682436
• LogD (pH = 7.4): 1.0400685
• Log P: 1.0695721
• 摩尔折射率: 98.4521 cm^3
• 极化性: 37.650974 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.52
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7