1-(4-aminopiperidin-1-yl)-2-[(4-methylphenyl)amino]-2-phenylpropan-1-one

• ChemBase编号: 825822
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(C(Nc1ccc(cc1)C)(c1ccccc1)C)N1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)C(=O)C(c1ccccc1)(Nc1ccc(cc1)C)C
• InChI: InChI=1S/C21H27N3O/c1-16-8-10-19(11-9-16)23-21(2,17-6-4-3-5-7-17)20(25)24-14-12-18(22)13-15-24/h3-11,18,23H,12-15,22H2,1-2H3
• InChIKey: BRKUIOAJIOZNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminopiperidin-1-yl)-2-[(4-methylphenyl)amino]-2-phenylpropan-1-one
• IUPAC传统名: 1-(4-aminopiperidin-1-yl)-2-[(4-methylphenyl)amino]-2-phenylpropan-1-one
• 别名: 1-{2-[(4-methylphenyl)amino]-2-phenylpropanoyl}piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.548445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3596688
• LogD (pH = 7.4): 0.2093179
• Log P: 2.6582112
• 摩尔折射率: 103.4462 cm^3
• 极化性: 39.584915 Å^3
• 极化表面积: 58.36 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: 2
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.6
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4