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

• ChemBase编号: 714220
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(c2ccccc2)C)CC1)Cc1ncsc1
• Canonical SMILES: O=C(C(c1ccccc1)C)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C21H24N4OS/c1-16(17-5-3-2-4-6-17)21(26)24-10-7-18(8-11-24)20-22-9-12-25(20)13-19-14-27-15-23-19/h2-6,9,12,14-16,18H,7-8,10-11,13H2,1H3
• InChIKey: OFDUMRFKCYBFOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-phenyl-1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(2-phenylpropanoyl)-4-[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): 2.1020412
• LogD (pH = 7.4): 2.7297075
• Log P: 2.7571006
• 摩尔折射率: 106.9429 cm^3
• 极化性: 41.0698 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.62
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5