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

• ChemBase编号: 323281
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)C(C)C
• InChI: InChI=1S/C16H22N4OS/c1-12(2)16(21)20-6-3-4-13(8-20)15-17-5-7-19(15)9-14-10-22-11-18-14/h5,7,10-13H,3-4,6,8-9H2,1-2H3
• InChIKey: DZHJDEOIXSDVON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1381466
• LogD (pH = 7.4): 1.7533741
• Log P: 1.7792041
• 摩尔折射率: 86.6939 cm^3
• 极化性: 33.33907 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.21
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4