1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 435544
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: C12(N3CCN(C(=O)Cc4nc(sc4)C)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)Cc1csc(n1)C
• InChI: InChI=1S/C20H29N3OS/c1-14-21-18(13-25-14)9-19(24)22-2-4-23(5-3-22)20-10-15-6-16(11-20)8-17(7-15)12-20/h13,15-17H,2-12H2,1H3
• InChIKey: DOJZIHMGVLDOAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 1-(1-adamantyl)-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.77723575
• LogD (pH = 7.4): 0.8704689
• Log P: 2.3576374
• 摩尔折射率: 99.9252 cm^3
• 极化性: 39.14885 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.47
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3