1-(carbamoylmethyl)-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 457693
• 分子式: C17H22F3N3O3
• 平均质量: 373.3700896
• 单一同位素质量: 373.16132624
• SMILES: C(c1ccc(cc1)C(CNC(=O)C1CCN(CC(=O)N)CC1)O)(F)(F)F
• Canonical SMILES: OC(c1ccc(cc1)C(F)(F)F)CNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C17H22F3N3O3/c18-17(19,20)13-3-1-11(2-4-13)14(24)9-22-16(26)12-5-7-23(8-6-12)10-15(21)25/h1-4,12,14,24H,5-10H2,(H2,21,25)(H,22,26)
• InChIKey: LXLSASGPDFXBAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.726037
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5128651
• LogD (pH = 7.4): 0.0515562
• Log P: 0.3230409
• 摩尔折射率: 89.5445 cm^3
• 极化性: 33.760452 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.05
• LOG S: -3.27
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7