1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 694731
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C20H25N3OS/c1-14-19(25-15(2)21-14)20(24)23-11-9-22(10-12-23)18-8-7-16-5-3-4-6-17(16)13-18/h3-6,18H,7-13H2,1-2H3
• InChIKey: RXRGBSITEKSMDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0360768
• LogD (pH = 7.4): 2.5155616
• Log P: 2.7213836
• 摩尔折射率: 101.953 cm^3
• 极化性: 38.711308 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: 2.26
• LOG S: -3.72
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2