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

• ChemBase编号: 532756
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)C(N)(C)C)CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)C(=O)C(N)(C)C
• InChI: InChI=1S/C22H26N2O2/c1-22(2,23)21(26)24-12-4-6-16(13-24)20(25)18-11-10-15-9-8-14-5-3-7-17(18)19(14)15/h3,5,7,10-11,16H,4,6,8-9,12-13,23H2,1-2H3
• InChIKey: ZJHJTUBBKKRGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: 1,2-dihydroacenaphthylen-5-yl[1-(2-methylalanyl)piperidin-3-yl]methanone

理论计算性质

Provided by Chembridge

• LOG S: -5.92
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.58

JChem

• 摩尔折射率: 103.6016 cm^3
• 极化性: 41.13413 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.309845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34932345
• LogD (pH = 7.4): 1.960965
• Log P: 3.030315