N-(carbamoylmethyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 660243
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCC(=O)N
• InChI: InChI=1S/C19H22N4O3/c20-17(24)11-22-18(25)10-16-19(26)21-8-9-23(16)12-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,16H,8-12H2,(H2,20,24)(H,21,26)(H,22,25)
• InChIKey: DPQGGWFJVHUMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(carbamoylmethyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-(carbamoylmethyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N~2~-{[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetyl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.079473
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9919764
• LogD (pH = 7.4): -0.5445029
• Log P: -0.35796237
• 摩尔折射率: 97.0404 cm^3
• 极化性: 38.82116 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.27
• LOG S: -2.86
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6