2-amino-2-methyl-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 608447
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)C(N)(C)C)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-22(2,23)21(26)24-14-6-7-17(15-24)20(25)16-10-12-19(13-11-16)27-18-8-4-3-5-9-18/h3-5,8-13,17H,6-7,14-15,23H2,1-2H3
• InChIKey: APUUSSGQYRMAIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-methyl-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-amino-2-methyl-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]propan-1-one
• 别名: [1-(2-methylalanyl)piperidin-3-yl](4-phenoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.501581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.297017
• LogD (pH = 7.4): 1.9086585
• Log P: 2.9780085
• 摩尔折射率: 105.112 cm^3
• 极化性: 41.12954 Å^3
• 极化表面积: 72.63 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: 1
• Log P: 3.85
• LOG S: -5.16
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5