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

• ChemBase编号: 376853
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)Cn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)Cn1ncnc1
• InChI: InChI=1S/C22H22N4O2/c27-20(12-26-14-23-13-24-26)25-10-2-4-17(11-25)22(28)19-9-8-16-7-6-15-3-1-5-18(19)21(15)16/h1,3,5,8-9,13-14,17H,2,4,6-7,10-12H2
• InChIKey: QUSXVEMDOQFVDZ-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-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 1,2-dihydro-5-acenaphthylenyl[1-(1H-1,2,4-triazol-1-ylacetyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.309958
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3686252
• LogD (pH = 7.4): 2.3688273
• Log P: 2.3688297
• 摩尔折射率: 118.6111 cm^3
• 极化性: 41.413284 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.06
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4