4-(2,3-dihydro-1H-isoindol-2-yl)-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}butan-1-one

• ChemBase编号: 504359
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: N1(C(=O)CCCN2Cc3c(C2)cccc3)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)CCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28FN3O/c24-20-9-11-21(12-10-20)25-22-7-3-14-27(17-22)23(28)8-4-13-26-15-18-5-1-2-6-19(18)16-26/h1-2,5-6,9-12,22,25H,3-4,7-8,13-17H2
• InChIKey: XQXNZSUHSNDDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-isoindol-2-yl)-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(1,3-dihydroisoindol-2-yl)-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}butan-1-one
• 别名: 1-[4-(1,3-dihydro-2H-isoindol-2-yl)butanoyl]-N-(4-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67827994
• LogD (pH = 7.4): 2.48302
• Log P: 3.192702
• 摩尔折射率: 112.0203 cm^3
• 极化性: 42.23974 Å^3
• 极化表面积: 35.58 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: 4.0
• LOG S: -4.41
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6