N,N-bis(2-hydroxyethyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 480047
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2)CCO
• InChI: InChI=1S/C21H27N3O4/c25-12-10-23(11-13-26)20(27)14-19-21(28)22-8-9-24(19)15-17-6-3-5-16-4-1-2-7-18(16)17/h1-7,19,25-26H,8-15H2,(H,22,28)
• InChIKey: QOBSRCZQAOLJRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(2-hydroxyethyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N,N-bis(2-hydroxyethyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N,N-bis(2-hydroxyethyl)-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.258522
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7702478
• LogD (pH = 7.4): -0.35487592
• Log P: -0.18553102
• 摩尔折射率: 106.6149 cm^3
• 极化性: 42.534878 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.16
• LOG S: -3.18
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 8