4-({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)piperazin-2-one

• ChemBase编号: 701855
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN1CC(=O)NCC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCNC(=O)C1
• InChI: InChI=1S/C18H25N3O4/c1-25-15-5-2-4-14(10-15)11-21-8-3-6-18(24,17(21)23)13-20-9-7-19-16(22)12-20/h2,4-5,10,24H,3,6-9,11-13H2,1H3,(H,19,22)
• InChIKey: NNDDMNZICMVONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)piperazin-2-one
• IUPAC传统名: 4-({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)piperazin-2-one
• 别名: 4-{[3-hydroxy-1-(3-methoxybenzyl)-2-oxopiperidin-3-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.428818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4780877
• LogD (pH = 7.4): -0.4545101
• Log P: -0.39783436
• 摩尔折射率: 93.1419 cm^3
• 极化性: 36.23682 Å^3
• 极化表面积: 82.11 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: 2
• Log P: -0.55
• LOG S: -2.57
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5