ethyl 4-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 638908
• 分子式: C19H27ClFN3O2
• 平均质量: 383.8879832
• 单一同位素质量: 383.17758302
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3cc(c(cc3)Cl)F)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C19H27ClFN3O2/c1-2-26-19(25)24-10-8-23(9-11-24)16-4-3-7-22(14-16)13-15-5-6-17(20)18(21)12-15/h5-6,12,16H,2-4,7-11,13-14H2,1H3
• InChIKey: URVFIUJRNQOFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-[1-(4-chloro-3-fluorobenzyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8397713
• LogD (pH = 7.4): 2.596867
• Log P: 3.1957114
• 摩尔折射率: 101.5457 cm^3
• 极化性: 39.348476 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -3.44
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3