1-(3-chlorophenyl)-4-[(3-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine

• ChemBase编号: 613868
• 分子式: C27H32ClN5O2S
• 平均质量: 526.09328
• 单一同位素质量: 525.19652397
• SMILES: C(=O)(N1C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1)c1nsnc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1cnsn1
• InChI: InChI=1S/C27H32ClN5O2S/c28-22-6-4-8-24(18-22)32-14-12-31(13-15-32)20-21-5-3-9-25(17-21)35-16-10-23-7-1-2-11-33(23)27(34)26-19-29-36-30-26/h3-6,8-9,17-19,23H,1-2,7,10-16,20H2
• InChIKey: WCLFPFXYLSVFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[(3-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[(3-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• 别名: 1-(3-chlorophenyl)-4-(3-{2-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-2-piperidinyl]ethoxy}benzyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8180525
• LogD (pH = 7.4): 4.503742
• Log P: 4.937364
• 摩尔折射率: 146.4599 cm^3
• 极化性: 55.17059 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.37
• LOG S: -5.55
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8