ethyl 4-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 405829
• 分子式: C19H27F2N3O2
• 平均质量: 367.4333864
• 单一同位素质量: 367.20713356
• SMILES: N1(C(=O)OCC)CCC(N2CC(Nc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H27F2N3O2/c1-2-26-19(25)23-10-7-16(8-11-23)24-9-3-4-15(13-24)22-14-5-6-17(20)18(21)12-14/h5-6,12,15-16,22H,2-4,7-11,13H2,1H3
• InChIKey: GTYBLIRCXDAOHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 3-[(3,4-difluorophenyl)amino]-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.62869745
• LogD (pH = 7.4): 1.0537387
• Log P: 2.4454365
• 摩尔折射率: 98.0094 cm^3
• 极化性: 36.765247 Å^3
• 极化表面积: 44.81 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: 3.81
• LOG S: -5.38
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3