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

• ChemBase编号: 537966
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(O)CCCCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCC1(O)CCCCC1
• InChI: InChI=1S/C24H31N3O3/c28-22(26-17-24(30)10-4-1-5-11-24)15-21-23(29)25-12-13-27(21)16-18-8-9-19-6-2-3-7-20(19)14-18/h2-3,6-9,14,21,30H,1,4-5,10-13,15-17H2,(H,25,29)(H,26,28)
• InChIKey: MUAUDTBDYAWFLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0344
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.763184
• LogD (pH = 7.4): 1.9219933
• Log P: 2.0039341
• 摩尔折射率: 116.3297 cm^3
• 极化性: 46.719337 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 3.77
• LOG S: -2.79
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6