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

• ChemBase编号: 560024
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H30N4OS/c1-16-7-4-5-9-20(16)25-13-11-24(12-14-25)19-8-6-10-26(15-19)22(27)21-17(2)23-18(3)28-21/h4-5,7,9,19H,6,8,10-15H2,1-3H3
• InChIKey: ILANRIVIYMJTIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3903773
• LogD (pH = 7.4): 2.8557644
• Log P: 3.0527756
• 摩尔折射率: 115.7746 cm^3
• 极化性: 43.61416 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: 2.89
• LOG S: -4.6
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3