2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-5-methylpyrazine

• ChemBase编号: 343947
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H23N3O2/c1-15-12-26-21(13-25-15)24(29)27-11-3-5-18(14-27)23(28)20-10-9-17-8-7-16-4-2-6-19(20)22(16)17/h2,4,6,9-10,12-13,18H,3,5,7-8,11,14H2,1H3
• InChIKey: AJALINIFZVQAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-5-methylpyrazine
• IUPAC传统名: 2-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-5-methylpyrazine
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[(5-methyl-2-pyrazinyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.305552
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8889632
• LogD (pH = 7.4): 2.8889647
• Log P: 2.8889647
• 摩尔折射率: 111.6109 cm^3
• 极化性: 43.417294 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.92
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3