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

• ChemBase编号: 633438
• 分子式: C22H27FN2O
• 平均质量: 354.4609832
• 单一同位素质量: 354.21074171
• SMILES: N1(C(=O)CCc2cc(F)ccc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H27FN2O/c1-16-8-10-20(13-17(16)2)24-21-7-4-12-25(15-21)22(26)11-9-18-5-3-6-19(23)14-18/h3,5-6,8,10,13-14,21,24H,4,7,9,11-12,15H2,1-2H3
• InChIKey: KBEJOLYJWTTYKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4569187
• LogD (pH = 7.4): 4.603352
• Log P: 4.6055803
• 摩尔折射率: 105.375 cm^3
• 极化性: 39.451023 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 4.55
• LOG S: -6.02
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5