N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 824096
• 分子式: C22H23ClFN5O2
• 平均质量: 443.9017232
• 单一同位素质量: 443.1524309
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(C(=O)CC1N(Cc2cc(F)ccc2)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C)Cc1cccc(c1)F
• InChI: InChI=1S/C22H23ClFN5O2/c1-28(13-20-26-17-6-5-15(23)10-18(17)27-20)21(30)11-19-22(31)25-7-8-29(19)12-14-3-2-4-16(24)9-14/h2-6,9-10,19H,7-8,11-13H2,1H3,(H,25,31)(H,26,27)
• InChIKey: VHSYKTWXCYMHSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.363972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4102763
• LogD (pH = 7.4): 2.0211408
• Log P: 2.0358405
• 摩尔折射率: 115.4514 cm^3
• 极化性: 45.567726 Å^3
• 极化表面积: 81.33 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: 3.36
• LOG S: -2.15
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6