4-(naphthalen-2-ylmethyl)-3-{2-oxo-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 845540
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N1CCC(N2CCCC2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)N1CCCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H34N4O2/c31-25(29-14-9-23(10-15-29)28-12-3-4-13-28)18-24-26(32)27-11-16-30(24)19-20-7-8-21-5-1-2-6-22(21)17-20/h1-2,5-8,17,23-24H,3-4,9-16,18-19H2,(H,27,32)
• InChIKey: HZYSCWBHXUJEDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-ylmethyl)-3-{2-oxo-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-(naphthalen-2-ylmethyl)-3-{2-oxo-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(2-naphthylmethyl)-3-{2-oxo-2-[4-(1-pyrrolidinyl)-1-piperidinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.226748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0234098
• LogD (pH = 7.4): -0.7802147
• Log P: 1.6272767
• 摩尔折射率: 127.0224 cm^3
• 极化性: 50.598255 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -1.87
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5