4-[3-(hydroxymethyl)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 582863
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)c2cc(CO)ccc2)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cccc(c1)CO
• InChI: InChI=1S/C20H22N2O4/c1-26-18-7-3-4-15(11-18)12-21-8-9-22(13-19(21)24)20(25)17-6-2-5-16(10-17)14-23/h2-7,10-11,23H,8-9,12-14H2,1H3
• InChIKey: VSPWOVNAKCLBMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.832588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0175581
• LogD (pH = 7.4): 1.0175582
• Log P: 1.0175582
• 摩尔折射率: 98.5527 cm^3
• 极化性: 37.42263 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.98
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5