N-[(3-fluorophenyl)methyl]-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 609660
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)NCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C19H28FN3O2/c20-17-5-3-4-16(14-17)15-21-19(24)23-8-2-1-6-18(23)7-9-22-10-12-25-13-11-22/h3-5,14,18H,1-2,6-13,15H2,(H,21,24)
• InChIKey: SMFFVUZQJXDRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-2-[2-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(3-fluorobenzyl)-2-[2-(4-morpholinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.632634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3533182
• LogD (pH = 7.4): 1.7730619
• Log P: 1.9446064
• 摩尔折射率: 96.4329 cm^3
• 极化性: 37.04105 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.46
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5