1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 681455
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: n1c(csc1C)CN1CCN(Cc2cc(c(cc2C)OC)C(C)C)CC1
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C21H31N3OS/c1-15(2)20-11-18(16(3)10-21(20)25-5)12-23-6-8-24(9-7-23)13-19-14-26-17(4)22-19/h10-11,14-15H,6-9,12-13H2,1-5H3
• InChIKey: URZOUWDJPNRCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-(5-isopropyl-4-methoxy-2-methylbenzyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.79383
• LogD (pH = 7.4): 3.4919918
• Log P: 3.950324
• 摩尔折射率: 110.0855 cm^3
• 极化性: 42.55503 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.52
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6