N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 373595
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nccn1C)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H29N5O3/c1-28-13-11-26-23(28)18-29(2)24(31)16-22-25(32)27-12-14-30(22)17-19-7-6-10-21(15-19)33-20-8-4-3-5-9-20/h3-11,13,15,22H,12,14,16-18H2,1-2H3,(H,27,32)
• InChIKey: KHZSMXCVJGJEQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• 别名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.731803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3249717
• LogD (pH = 7.4): 1.567057
• Log P: 1.608329
• 摩尔折射率: 125.612 cm^3
• 极化性: 48.609966 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.71
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8