1-[(6-chloro-2H-chromen-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 508292
• 分子式: C19H22ClN3OS
• 平均质量: 375.91548
• 单一同位素质量: 375.11721102
• SMILES: n1c(csc1C)CN1CCN(CC2=Cc3c(OC2)ccc(c3)Cl)CC1
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C19H22ClN3OS/c1-14-21-18(13-25-14)11-23-6-4-22(5-7-23)10-15-8-16-9-17(20)2-3-19(16)24-12-15/h2-3,8-9,13H,4-7,10-12H2,1H3
• InChIKey: GNCXFZHFUMNBAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2H-chromen-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-[(6-chloro-2H-chromen-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-[(6-chloro-2H-chromen-3-yl)methyl]-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): 1.2590259
• LogD (pH = 7.4): 2.7028418
• Log P: 2.887021
• 摩尔折射率: 103.7723 cm^3
• 极化性: 39.991856 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.49
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4