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

• ChemBase编号: 735961
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(nc(sc1)C)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H28N4OS/c1-16-6-3-4-8-20(16)24-12-10-23(11-13-24)18-7-5-9-25(14-18)21(26)19-15-27-17(2)22-19/h3-4,6,8,15,18H,5,7,9-14H2,1-2H3
• InChIKey: GVNOUJBTNJYWAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-(2-methylphenyl)-4-{1-[(2-methyl-1,3-thiazol-4-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): 1.3216395
• LogD (pH = 7.4): 2.894917
• Log P: 3.1748164
• 摩尔折射率: 111.027 cm^3
• 极化性: 41.852905 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: 2.39
• LOG S: -4.24
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3