1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 482994
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CN2CCN(CC2)CC)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C26H33N3O2/c1-2-27-13-15-28(16-14-27)18-24(30)29-12-4-6-21(17-29)26(31)23-11-10-20-9-8-19-5-3-7-22(23)25(19)20/h3,5,7,10-11,21H,2,4,6,8-9,12-18H2,1H3
• InChIKey: OYBFPPRSHCRIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[(4-ethyl-1-piperazinyl)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.310112
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3412361
• LogD (pH = 7.4): 2.8338468
• Log P: 3.0483406
• 摩尔折射率: 125.2624 cm^3
• 极化性: 49.30185 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.4
• LOG S: -1.8
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4