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

• ChemBase编号: 515804
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncccc1C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCc1ncccc1C
• InChI: InChI=1S/C26H28N4O2/c1-19-6-5-13-27-23(19)17-29-25(31)16-24-26(32)28-14-15-30(24)18-20-9-11-22(12-10-20)21-7-3-2-4-8-21/h2-13,24H,14-18H2,1H3,(H,28,32)(H,29,31)
• InChIKey: RIWKUZHBPVFITM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.032838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5017265
• LogD (pH = 7.4): 2.657382
• Log P: 2.7304394
• 摩尔折射率: 124.7943 cm^3
• 极化性: 49.705036 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -3.46
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7