2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide

• ChemBase编号: 419777
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCOCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCC1CCOCC1
• InChI: InChI=1S/C23H29N3O3/c27-22(25-15-17-8-12-29-13-9-17)14-21-23(28)24-10-11-26(21)16-19-6-3-5-18-4-1-2-7-20(18)19/h1-7,17,21H,8-16H2,(H,24,28)(H,25,27)
• InChIKey: LZYOXGDRICCFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide
• 别名: 2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.369154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21210676
• LogD (pH = 7.4): 1.2165661
• Log P: 1.3927838
• 摩尔折射率: 112.4271 cm^3
• 极化性: 44.949905 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.32
• LOG S: -1.38
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6