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

• ChemBase编号: 752011
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CC1CCOCC1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H31N3O3/c1-26(16-18-8-12-30-13-9-18)23(28)15-22-24(29)25-10-11-27(22)17-19-6-7-20-4-2-3-5-21(20)14-19/h2-7,14,18,22H,8-13,15-17H2,1H3,(H,25,29)
• InChIKey: ZXPNMMPLPWHHAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.36945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33815888
• LogD (pH = 7.4): 1.527384
• Log P: 1.6164598
• 摩尔折射率: 117.3238 cm^3
• 极化性: 46.7931 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.71
• LOG S: -1.2
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6