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

• ChemBase编号: 703987
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: N1(C(=O)CCc2c(ncs2)C)C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)CCc1scnc1C
• InChI: InChI=1S/C18H26N4OS/c1-14-17(24-13-20-14)6-7-18(23)22-10-4-3-5-16(22)8-11-21-12-9-19-15(21)2/h9,12-13,16H,3-8,10-11H2,1-2H3
• InChIKey: CBMPWGLIFLGYNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6054557
• LogD (pH = 7.4): 1.3737108
• Log P: 1.6186593
• 摩尔折射率: 96.379 cm^3
• 极化性: 36.939365 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.14
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6