1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 794673
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCc2cn(nc2)C)CCC1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H27N3O2/c1-27-15-17(14-26-27)7-12-23(29)28-13-3-5-20(16-28)25(30)22-11-10-19-9-8-18-4-2-6-21(22)24(18)19/h2,4,6,10-11,14-15,20H,3,5,7-9,12-13,16H2,1H3
• InChIKey: WMUWCNCDXNUJNS-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-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.310722
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6595798
• LogD (pH = 7.4): 3.6596818
• Log P: 3.6596832
• 摩尔折射率: 129.261 cm^3
• 极化性: 45.91133 Å^3
• 极化表面积: 55.2 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: 2.93
• LOG S: -5.05
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5