3-(3,4-dimethoxyphenyl)-1-[3-(phenylamino)piperidin-1-yl]propan-1-one

• ChemBase编号: 500228
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)CC(Nc2ccccc2)CCC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCCC(C2)Nc2ccccc2)ccc1OC
• InChI: InChI=1S/C22H28N2O3/c1-26-20-12-10-17(15-21(20)27-2)11-13-22(25)24-14-6-9-19(16-24)23-18-7-4-3-5-8-18/h3-5,7-8,10,12,15,19,23H,6,9,11,13-14,16H2,1-2H3
• InChIKey: RDNYKGFWUHFCQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.071857
• LogD (pH = 7.4): 3.1200428
• Log P: 3.1206932
• 摩尔折射率: 108.0026 cm^3
• 极化性: 41.311157 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: 3.12
• LOG S: -4.5
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5