1-(carbamoylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 504941
• 分子式: C15H19F3N4O2
• 平均质量: 344.3321696
• 单一同位素质量: 344.14601053
• SMILES: N(C(=O)C1CCN(CC(=O)N)CC1)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C15H19F3N4O2/c16-15(17,18)13(11-2-1-5-20-8-11)21-14(24)10-3-6-22(7-4-10)9-12(19)23/h1-2,5,8,10,13H,3-4,6-7,9H2,(H2,19,23)(H,21,24)
• InChIKey: YGCWKCRCZUEHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.30107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0240164
• LogD (pH = 7.4): -0.40576223
• Log P: -0.23429652
• 摩尔折射率: 80.5717 cm^3
• 极化性: 30.448812 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -1.55
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6