3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 635800
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N1CCC(CC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C19H27N3O4/c1-26-16-4-2-3-14(11-16)13-22-10-7-20-19(25)17(22)12-18(24)21-8-5-15(23)6-9-21/h2-4,11,15,17,23H,5-10,12-13H2,1H3,(H,20,25)
• InChIKey: SRWYEPYCOTWVNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]-4-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.034713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3873956
• LogD (pH = 7.4): -0.6592254
• Log P: -0.63441545
• 摩尔折射率: 97.7676 cm^3
• 极化性: 38.07219 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: -0.89
• LOG S: -2.38
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5