N-[2-(4-fluorophenyl)-1-{1-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 322444
• 分子式: C27H32FN3O4
• 平均质量: 481.5590832
• 单一同位素质量: 481.23768474
• SMILES: C1(=O)NC(CC(=O)N2CCC(C(N(C(=O)COC)C)Cc3ccc(F)cc3)CC2)c2c1cccc2
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)CC1NC(=O)c2c1cccc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C27H32FN3O4/c1-30(26(33)17-35-2)24(15-18-7-9-20(28)10-8-18)19-11-13-31(14-12-19)25(32)16-23-21-5-3-4-6-22(21)27(34)29-23/h3-10,19,23-24H,11-17H2,1-2H3,(H,29,34)
• InChIKey: KTURQWYOJSJBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-{1-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-{1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• 别名: N-(2-(4-fluorophenyl)-1-{1-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-4-piperidinyl}ethyl)-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.245806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9697449
• LogD (pH = 7.4): 1.969745
• Log P: 1.9697452
• 摩尔折射率: 130.9054 cm^3
• 极化性: 49.876118 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.0
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7