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

• ChemBase编号: 499313
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NC1CCC1
• InChI: InChI=1S/C21H25N3O2/c25-20(23-17-8-4-9-17)13-19-21(26)22-11-12-24(19)14-16-7-3-6-15-5-1-2-10-18(15)16/h1-3,5-7,10,17,19H,4,8-9,11-14H2,(H,22,26)(H,23,25)
• InChIKey: OEOBNJJUONLPRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.404799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3431025
• LogD (pH = 7.4): 1.7268776
• Log P: 1.8811301
• 摩尔折射率: 100.9458 cm^3
• 极化性: 40.58573 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -1.54
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5