3-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 694091
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C21H23FN2O3/c1-13-19(20-17(25)5-2-6-18(20)27-13)21(26)24-11-3-4-16(12-24)23-15-9-7-14(22)8-10-15/h7-10,16,23H,2-6,11-12H2,1H3
• InChIKey: RDVHBFGNJZGYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-({3-[(4-fluorophenyl)amino]-1-piperidinyl}carbonyl)-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.103297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5069575
• LogD (pH = 7.4): 2.5649905
• Log P: 2.565783
• 摩尔折射率: 102.6035 cm^3
• 极化性: 37.412018 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.18
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3