N-(3-fluorophenyl)-4-{2-[(2-methoxyethyl)carbamoyl]ethyl}piperidine-1-carboxamide

• ChemBase编号: 467191
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCCOC)Nc1cc(F)ccc1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C18H26FN3O3/c1-25-12-9-20-17(23)6-5-14-7-10-22(11-8-14)18(24)21-16-4-2-3-15(19)13-16/h2-4,13-14H,5-12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: GSBBUWLAWINOFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-4-{2-[(2-methoxyethyl)carbamoyl]ethyl}piperidine-1-carboxamide
• IUPAC传统名: N-(3-fluorophenyl)-4-{2-[(2-methoxyethyl)carbamoyl]ethyl}piperidine-1-carboxamide
• 别名: N-(3-fluorophenyl)-4-{3-[(2-methoxyethyl)amino]-3-oxopropyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.875277
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5435033
• LogD (pH = 7.4): 1.5435021
• Log P: 1.5435034
• 摩尔折射率: 94.9279 cm^3
• 极化性: 35.647976 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.34
• LOG S: -4.22
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6