1-(carbamoylmethyl)-N-ethyl-N-[2-(4-fluorophenoxy)ethyl]piperidine-4-carboxamide

• ChemBase编号: 742575
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: C(=O)(N(CCOc1ccc(F)cc1)CC)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)CC(=O)N)CCOc1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O3/c1-2-22(11-12-25-16-5-3-15(19)4-6-16)18(24)14-7-9-21(10-8-14)13-17(20)23/h3-6,14H,2,7-13H2,1H3,(H2,20,23)
• InChIKey: TZIUEAULDWRSOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.977279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0124779
• LogD (pH = 7.4): 0.49406803
• Log P: 0.7182898
• 摩尔折射率: 93.4096 cm^3
• 极化性: 36.02058 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.88
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8