1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-[(2-methylphenyl)methyl]piperazine

• ChemBase编号: 525878
• 分子式: C20H27ClN4S
• 平均质量: 390.97318
• 单一同位素质量: 390.16449556
• SMILES: n1c(sc(c1Cl)CN1CCN(Cc2c(C)cccc2)CC1)N1CCCC1
• Canonical SMILES: Clc1nc(sc1CN1CCN(CC1)Cc1ccccc1C)N1CCCC1
• InChI: InChI=1S/C20H27ClN4S/c1-16-6-2-3-7-17(16)14-23-10-12-24(13-11-23)15-18-19(21)22-20(26-18)25-8-4-5-9-25/h2-3,6-7H,4-5,8-15H2,1H3
• InChIKey: LGRONVCUSNRTKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-[(2-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4-[(2-methylphenyl)methyl]piperazine
• 别名: 1-{[4-chloro-2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-4-(2-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5604186
• LogD (pH = 7.4): 4.285355
• Log P: 4.813202
• 摩尔折射率: 112.6061 cm^3
• 极化性: 42.54645 Å^3
• 极化表面积: 22.61 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: 2.03
• LOG S: -2.78
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5