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

• ChemBase编号: 373589
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCc2nccnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCc1nccnc1
• InChI: InChI=1S/C25H25N3O2/c29-23(11-9-20-15-26-12-13-27-20)28-14-2-4-19(16-28)25(30)22-10-8-18-7-6-17-3-1-5-21(22)24(17)18/h1,3,5,8,10,12-13,15,19H,2,4,6-7,9,11,14,16H2
• InChIKey: NMFFXMAKXVOZGE-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-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[3-(2-pyrazinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.310722
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6703897
• LogD (pH = 7.4): 2.6703942
• Log P: 2.6703942
• 摩尔折射率: 115.62 cm^3
• 极化性: 45.550858 Å^3
• 极化表面积: 63.16 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: 2.59
• LOG S: -4.13
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5