1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-methoxypropan-1-one

• ChemBase编号: 508520
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCOC)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C22H25NO3/c1-26-13-11-20(24)23-12-3-5-17(14-23)22(25)19-10-9-16-8-7-15-4-2-6-18(19)21(15)16/h2,4,6,9-10,17H,3,5,7-8,11-14H2,1H3
• InChIKey: AUNJHNGMCFHWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-methoxypropan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-methoxypropan-1-one
• 别名: 1,2-dihydro-5-acenaphthylenyl[1-(3-methoxypropanoyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.310707
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0158057
• LogD (pH = 7.4): 3.0158057
• Log P: 3.0158057
• 摩尔折射率: 102.1875 cm^3
• 极化性: 40.279804 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.18
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4