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

• ChemBase编号: 684661
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(CC1)CCC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H34N4O2/c1-2-13-28-14-10-21(11-15-28)27-24(30)17-23-25(31)26-12-16-29(23)18-20-8-5-7-19-6-3-4-9-22(19)20/h3-9,21,23H,2,10-18H2,1H3,(H,26,31)(H,27,30)
• InChIKey: RODHAJJLZCTLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-(1-propylpiperidin-4-yl)acetamide
• 别名: 2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]-N-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.343479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9267843
• LogD (pH = 7.4): -0.02125143
• Log P: 1.8771334
• 摩尔折射率: 123.8573 cm^3
• 极化性: 49.489708 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -1.35
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5