1-(carbamoylmethyl)-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 670240
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: C(=O)(NC(c1cc(c(cc1)OCC)F)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)C1CCN(CC1)CC(=O)N)C
• InChI: InChI=1S/C18H26FN3O3/c1-3-25-16-5-4-14(10-15(16)19)12(2)21-18(24)13-6-8-22(9-7-13)11-17(20)23/h4-5,10,12-13H,3,6-9,11H2,1-2H3,(H2,20,23)(H,21,24)
• InChIKey: VXDPKTMIKAIBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.685255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0019648
• LogD (pH = 7.4): 0.5624566
• Log P: 0.83394104
• 摩尔折射率: 93.4553 cm^3
• 极化性: 36.015934 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.46
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7