3-(3,4-dimethoxyphenyl)-1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}propan-1-one

• ChemBase编号: 475303
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCCC(C2)Nc2ccc(c(c2)C)C)ccc1OC
• InChI: InChI=1S/C24H32N2O3/c1-17-7-10-20(14-18(17)2)25-21-6-5-13-26(16-21)24(27)12-9-19-8-11-22(28-3)23(15-19)29-4/h7-8,10-11,14-15,21,25H,5-6,9,12-13,16H2,1-4H3
• InChIKey: QNXANAHAGKNHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(3,4-dimethoxyphenyl)propanoyl]-N-(3,4-dimethylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9988742
• LogD (pH = 7.4): 4.1453075
• Log P: 4.1475363
• 摩尔折射率: 118.085 cm^3
• 极化性: 44.84004 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.47
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5