1-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide

• ChemBase编号: 559788
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: N1(C(=O)CN2CCC(C(=O)N)CC2)C(CC1)c1ccc(cc1)F
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O2/c18-14-3-1-12(2-4-14)15-7-10-21(15)16(22)11-20-8-5-13(6-9-20)17(19)23/h1-4,13,15H,5-11H2,(H2,19,23)
• InChIKey: HQHCQOGBJUXYGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}piperidine-4-carboxamide
• 别名: 1-{2-[2-(4-fluorophenyl)-1-azetidinyl]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.132433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7339025
• LogD (pH = 7.4): -0.046638235
• Log P: 0.39010724
• 摩尔折射率: 85.288 cm^3
• 极化性: 32.757603 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.08
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4