N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 437559
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(c[nH]1)C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C25H29N5O3/c1-18-16-28-23(29-18)10-11-26-24(31)15-22-25(32)27-12-13-30(22)17-19-6-5-9-21(14-19)33-20-7-3-2-4-8-20/h2-9,14,16,22H,10-13,15,17H2,1H3,(H,26,31)(H,27,32)(H,28,29)
• InChIKey: JWLQPESQUNBPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• 别名: N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.55258
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.018914906
• LogD (pH = 7.4): 1.4689556
• Log P: 1.5293598
• 摩尔折射率: 125.1095 cm^3
• 极化性: 48.615944 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.96
• LOG S: -3.96
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 9