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

• ChemBase编号: 652721
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O2/c1-26-20-6-2-4-16(14-20)7-12-21(25)24-13-3-5-19(15-24)23-18-10-8-17(22)9-11-18/h2,4,6,8-11,14,19,23H,3,5,7,12-13,15H2,1H3
• InChIKey: FIISNXSZYLLENX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3626385
• LogD (pH = 7.4): 3.4202795
• Log P: 3.4210665
• 摩尔折射率: 101.7558 cm^3
• 极化性: 38.4447 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.79
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5