6-{3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 347775
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCc2n[nH]c(=O)cc2)CCC1
• Canonical SMILES: O=c1ccc(n[nH]1)CCC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H25N3O3/c29-22-12-9-19(26-27-22)10-13-23(30)28-14-2-4-18(15-28)25(31)21-11-8-17-7-6-16-3-1-5-20(21)24(16)17/h1,3,5,8-9,11-12,18H,2,4,6-7,10,13-15H2,(H,27,29)
• InChIKey: GQHLJXADHLSVPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• 别名: 6-{3-[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]-3-oxopropyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.502822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7042212
• LogD (pH = 7.4): 2.7039218
• Log P: 2.7042255
• 摩尔折射率: 119.7217 cm^3
• 极化性: 46.068153 Å^3
• 极化表面积: 78.84 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: 2.26
• LOG S: -5.14
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 5