3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(naphthalen-1-ylmethyl)piperazin-2-one

• ChemBase编号: 513950
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H27N3O3/c26-18-8-11-24(12-9-18)21(27)14-20-22(28)23-10-13-25(20)15-17-6-3-5-16-4-1-2-7-19(16)17/h1-7,18,20,26H,8-15H2,(H,23,28)
• InChIKey: QHEZPONPDOWECJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0719852
• LogD (pH = 7.4): 0.34338897
• Log P: 0.5127326
• 摩尔折射率: 107.7546 cm^3
• 极化性: 43.032684 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -1.15
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4