1-(carbamoylmethyl)-N-[2-(3-fluorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide

• ChemBase编号: 634521
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: C(=O)(NCC(c1cc(F)ccc1)O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCC(c1cccc(c1)F)O
• InChI: InChI=1S/C16H22FN3O3/c17-13-3-1-2-12(8-13)14(21)9-19-16(23)11-4-6-20(7-5-11)10-15(18)22/h1-3,8,11,14,21H,4-7,9-10H2,(H2,18,22)(H,19,23)
• InChIKey: YQGWAFADLLIUBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.919197
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2480116
• LogD (pH = 7.4): -0.6835903
• Log P: -0.41210562
• 摩尔折射率: 83.7872 cm^3
• 极化性: 32.298615 Å^3
• 极化表面积: 95.66 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: 3
• Log P: -0.47
• LOG S: -2.47
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6