1-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 460701
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)c(ncs1)C
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C21H28N4OS/c1-16-6-3-4-8-19(16)24-12-10-23(11-13-24)18-7-5-9-25(14-18)21(26)20-17(2)22-15-27-20/h3-4,6,8,15,18H,5,7,9-14H2,1-2H3
• InChIKey: DBUHIIBNHBJYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-(2-methylphenyl)-4-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3407899
• LogD (pH = 7.4): 2.7589672
• Log P: 2.9297109
• 摩尔折射率: 111.3339 cm^3
• 极化性: 41.855225 Å^3
• 极化表面积: 39.68 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: 2.25
• LOG S: -3.92
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3