3-{2-[4-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}-4-(naphthalen-1-ylmethyl)piperazin-2-one

• ChemBase编号: 784481
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H34N4O3/c31-25(29-11-8-22(9-12-29)28-14-16-33-17-15-28)18-24-26(32)27-10-13-30(24)19-21-6-3-5-20-4-1-2-7-23(20)21/h1-7,22,24H,8-19H2,(H,27,32)
• InChIKey: JYINHLDUPVGAJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.270217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.496697
• LogD (pH = 7.4): 0.5220908
• Log P: 1.0029787
• 摩尔折射率: 128.5559 cm^3
• 极化性: 51.273964 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -0.48
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5