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

• ChemBase编号: 836849
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1csc(n1)C(C)C)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H32N4OS/c1-17(2)22-24-20(16-29-22)23(28)27-10-6-8-19(15-27)25-11-13-26(14-12-25)21-9-5-4-7-18(21)3/h4-5,7,9,16-17,19H,6,8,10-15H2,1-3H3
• InChIKey: XMUYRXKCIBQDTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-{1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-[1-(2-isopropyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-{1-[(2-isopropyl-1,3-thiazol-4-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): 2.5681462
• LogD (pH = 7.4): 4.1399064
• Log P: 4.4183383
• 摩尔折射率: 120.2284 cm^3
• 极化性: 45.53409 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -5.03
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3