3-(4-methoxyphenyl)-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}propan-1-one

• ChemBase编号: 425750
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCCC(C1)Nc1ccc(cc1)OC
• InChI: InChI=1S/C22H28N2O3/c1-26-20-10-5-17(6-11-20)7-14-22(25)24-15-3-4-19(16-24)23-18-8-12-21(27-2)13-9-18/h5-6,8-13,19,23H,3-4,7,14-16H2,1-2H3
• InChIKey: UNGMMRWBLGOTAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7589622
• LogD (pH = 7.4): 3.113618
• Log P: 3.1206932
• 摩尔折射率: 108.0026 cm^3
• 极化性: 41.30832 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: 3.48
• LOG S: -4.41
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5