methyl 4-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}benzoate

• ChemBase编号: 865256
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: N1(C(=O)c2ccc(C(=O)OC)cc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H20F2N2O3/c1-27-20(26)14-6-4-13(5-7-14)19(25)24-10-2-3-16(12-24)23-15-8-9-17(21)18(22)11-15/h4-9,11,16,23H,2-3,10,12H2,1H3
• InChIKey: VSTNJCRAUXZSNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 4-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}benzoate
• 别名: methyl 4-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2875335
• LogD (pH = 7.4): 3.300021
• Log P: 3.3001826
• 摩尔折射率: 98.8819 cm^3
• 极化性: 36.208393 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.61
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4