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

• ChemBase编号: 314610
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)CO)Cc1cc2c(cc1)cccc2
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)CO
• InChI: InChI=1S/C20H25N3O4/c24-12-17(13-25)22-19(26)10-18-20(27)21-7-8-23(18)11-14-5-6-15-3-1-2-4-16(15)9-14/h1-6,9,17-18,24-25H,7-8,10-13H2,(H,21,27)(H,22,26)
• InChIKey: NDDOHOZRCXHUQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.482357
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.5243169
• LogD (pH = 7.4): -0.42003763
• Log P: -0.34944
• 摩尔折射率: 101.3884 cm^3
• 极化性: 40.692764 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.16
• LOG S: -3.08
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7