2-amino-2-methyl-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 860753
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)C(N)(C)C)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H24N2O2/c1-20(2,21)19(24)22-11-5-8-17(13-22)18(23)16-10-9-14-6-3-4-7-15(14)12-16/h3-4,6-7,9-10,12,17H,5,8,11,13,21H2,1-2H3
• InChIKey: BOPPVWRPXYHOFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-methyl-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-amino-2-methyl-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]propan-1-one
• 别名: [1-(2-methylalanyl)piperidin-3-yl](2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.317667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21379341
• LogD (pH = 7.4): 1.3978481
• Log P: 2.467198
• 摩尔折射率: 95.3214 cm^3
• 极化性: 38.34046 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.99
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 3