1-[(3-methoxyphenyl)methyl]-4-[2-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one

• ChemBase编号: 327569
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: N1(C(=O)c2c(c3ncn[nH]3)cccc2)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ccccc1c1[nH]ncn1
• InChI: InChI=1S/C21H21N5O3/c1-29-16-6-4-5-15(11-16)12-25-9-10-26(13-19(25)27)21(28)18-8-3-2-7-17(18)20-22-14-23-24-20/h2-8,11,14H,9-10,12-13H2,1H3,(H,22,23,24)
• InChIKey: CFZRSKJPLGSUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-[2-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-[2-(2H-1,2,4-triazol-3-yl)benzoyl]piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.120502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.426257
• LogD (pH = 7.4): 1.3536919
• Log P: 1.4273425
• 摩尔折射率: 119.6999 cm^3
• 极化性: 41.165424 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.79
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4