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

• ChemBase编号: 659449
• 分子式: C14H18F3N3O3
• 平均质量: 333.3062296
• 单一同位素质量: 333.13002611
• SMILES: C(NC(=O)C1CCN(CC(=O)N)CC1)(C(F)(F)F)c1occc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C14H18F3N3O3/c15-14(16,17)12(10-2-1-7-23-10)19-13(22)9-3-5-20(6-4-9)8-11(18)21/h1-2,7,9,12H,3-6,8H2,(H2,18,21)(H,19,22)
• InChIKey: HIDLZJVNPXUZRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.942567
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6847001
• LogD (pH = 7.4): -0.1350277
• Log P: 0.017559988
• 摩尔折射率: 75.1195 cm^3
• 极化性: 28.329025 Å^3
• 极化表面积: 88.57 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: 0.45
• LOG S: -2.02
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 6