N-(4-ethoxy-2-fluorophenyl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 528291
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: C(=O)(N1CC(CN2CCOCC2)CCC1)Nc1c(cc(cc1)OCC)F
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)N1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C19H28FN3O3/c1-2-26-16-5-6-18(17(20)12-16)21-19(24)23-7-3-4-15(14-23)13-22-8-10-25-11-9-22/h5-6,12,15H,2-4,7-11,13-14H2,1H3,(H,21,24)
• InChIKey: XZBMIEBEEBBYCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethoxy-2-fluorophenyl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-ethoxy-2-fluorophenyl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• 别名: N-(4-ethoxy-2-fluorophenyl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.636458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07357483
• LogD (pH = 7.4): 1.6715596
• Log P: 1.9770646
• 摩尔折射率: 100.0641 cm^3
• 极化性: 37.73492 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 1.47
• LOG S: -3.12
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5