4-[6-(hydroxymethyl)pyridine-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 588605
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)c2nc(CO)ccc2)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cccc(n1)CO
• InChI: InChI=1S/C19H21N3O4/c1-26-16-6-2-4-14(10-16)11-21-8-9-22(12-18(21)24)19(25)17-7-3-5-15(13-23)20-17/h2-7,10,23H,8-9,11-13H2,1H3
• InChIKey: ZJUBPCJOSFUPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(hydroxymethyl)pyridine-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[6-(hydroxymethyl)pyridine-2-carbonyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-{[6-(hydroxymethyl)-2-pyridinyl]carbonyl}-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.140149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26720208
• LogD (pH = 7.4): 0.26720783
• Log P: 0.267208
• 摩尔折射率: 95.5016 cm^3
• 极化性: 36.55428 Å^3
• 极化表面积: 82.97 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: -1.02
• LOG S: -2.23
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5