2-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase编号: 344423
• 分子式: C25H26N2O
• 平均质量: 370.48674
• 单一同位素质量: 370.20451346
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C25H26N2O/c1-17-5-2-8-21(26-17)16-27-14-4-7-20(15-27)25(28)23-13-12-19-11-10-18-6-3-9-22(23)24(18)19/h2-3,5-6,8-9,12-13,20H,4,7,10-11,14-16H2,1H3
• InChIKey: DESFKVDNHFKWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-6-methylpyridine
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.410027
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.586662
• LogD (pH = 7.4): 4.1626453
• Log P: 4.445663
• 摩尔折射率: 113.2885 cm^3
• 极化性: 44.919895 Å^3
• 极化表面积: 33.2 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: 3
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.45
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4