2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 793495
• 分子式: C22H30N4OS2
• 平均质量: 430.6298
• 单一同位素质量: 430.1861036
• SMILES: c1(nc(cs1)C)SCC(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CSc1scc(n1)C
• InChI: InChI=1S/C22H30N4OS2/c1-17-6-3-4-8-20(17)25-12-10-24(11-13-25)19-7-5-9-26(14-19)21(27)16-29-22-23-18(2)15-28-22/h3-4,6,8,15,19H,5,7,9-14,16H2,1-2H3
• InChIKey: LAGOIVAGMBPZFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-(2-methylphenyl)-4-(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-3-piperidinyl)piperazine

理论计算性质

JChem

• Acid pKa: 18.745642
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7622522
• LogD (pH = 7.4): 3.3372562
• Log P: 3.6188052
• 摩尔折射率: 122.758 cm^3
• 极化性: 46.97194 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.65
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5