4-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 858688
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CN2CC(=O)NCC2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CN1CCNC(=O)C1
• InChI: InChI=1S/C18H25N3O3/c22-13-16-3-1-2-14(9-16)8-15-4-6-21(10-15)18(24)12-20-7-5-19-17(23)11-20/h1-3,9,15,22H,4-8,10-13H2,(H,19,23)
• InChIKey: IQPRYJOCNJOSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2-{3-[3-(hydroxymethyl)benzyl]-1-pyrrolidinyl}-2-oxoethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.186476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51205206
• LogD (pH = 7.4): -0.38828298
• Log P: -0.38645273
• 摩尔折射率: 92.0473 cm^3
• 极化性: 35.535244 Å^3
• 极化表面积: 72.88 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: 2
• Log P: -0.39
• LOG S: -2.59
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5