1-(adamantan-1-yl)-4-(4-methyl-1,3-thiazole-5-carbonyl)piperazine

• ChemBase编号: 436617
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1(C(=O)N2CCN(C34CC5CC(C4)CC(C3)C5)CC2)c(ncs1)C
• Canonical SMILES: Cc1ncsc1C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H27N3OS/c1-13-17(24-12-20-13)18(23)21-2-4-22(5-3-21)19-9-14-6-15(10-19)8-16(7-14)11-19/h12,14-16H,2-11H2,1H3
• InChIKey: HJDCXXCZQPIHIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-4-(4-methyl-1,3-thiazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(adamantan-1-yl)-4-(4-methyl-1,3-thiazole-5-carbonyl)piperazine
• 别名: 1-(1-adamantyl)-4-[(4-methyl-1,3-thiazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47966146
• LogD (pH = 7.4): 1.2942402
• Log P: 2.1323667
• 摩尔折射率: 96.1807 cm^3
• 极化性: 37.114365 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2