2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 392745
• 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)NCc1ccc(n2nccc2)cc1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H29N5O3/c1-18-14-20(6-9-23(18)33-2)17-29-13-11-26-25(32)22(29)15-24(31)27-16-19-4-7-21(8-5-19)30-12-3-10-28-30/h3-10,12,14,22H,11,13,15-17H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: OZWKDXXCPUHKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.0646305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2479109
• LogD (pH = 7.4): 2.1111228
• Log P: 2.147562
• 摩尔折射率: 127.1621 cm^3
• 极化性: 49.221916 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 3.29
• LOG S: -3.41
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7