2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase编号: 321918
• 分子式: C21H24ClFN4O2S
• 平均质量: 450.9572632
• 单一同位素质量: 450.12925293
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc2c(s1)CCCC2)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C21H24ClFN4O2S/c22-14-4-3-5-15(23)13(14)12-27-9-8-24-21(29)17(27)10-19(28)25-11-20-26-16-6-1-2-7-18(16)30-20/h3-5,17H,1-2,6-12H2,(H,24,29)(H,25,28)
• InChIKey: QDNCOMXIJFQDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.133798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.56862
• LogD (pH = 7.4): 2.6422696
• Log P: 2.6433086
• 摩尔折射率: 113.8491 cm^3
• 极化性: 43.76781 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 3.59
• LOG S: -3.29
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6