1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-methyl-2-phenylpropan-1-one

• ChemBase编号: 685371
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(N1CC(Nc2ccc(cc2)OC)CCC1)C(c1ccccc1)(C)C
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C22H28N2O2/c1-22(2,17-8-5-4-6-9-17)21(25)24-15-7-10-19(16-24)23-18-11-13-20(26-3)14-12-18/h4-6,8-9,11-14,19,23H,7,10,15-16H2,1-3H3
• InChIKey: VWZLHKJQKJFZBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-methyl-2-phenylpropan-1-one
• IUPAC传统名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-methyl-2-phenylpropan-1-one
• 别名: N-(4-methoxyphenyl)-1-(2-methyl-2-phenylpropanoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5813813
• LogD (pH = 7.4): 3.9260137
• Log P: 3.9327965
• 摩尔折射率: 106.0139 cm^3
• 极化性: 40.641754 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.87
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5