N-(3-hydroxypropyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 539277
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCO)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: OCCCNC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c26-14-4-11-23-21(27)15-20-22(28)24-12-13-25(20)16-17-7-9-19(10-8-17)18-5-2-1-3-6-18/h1-3,5-10,20,26H,4,11-16H2,(H,23,27)(H,24,28)
• InChIKey: MUFOGBCGBWTVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-(3-hydroxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.238112
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.21750613
• LogD (pH = 7.4): 0.92107403
• Log P: 0.9986033
• 摩尔折射率: 108.9773 cm^3
• 极化性: 43.52539 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.66
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8