N-(2-chloro-5-fluorophenyl)-4-(morpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 334341
• 分子式: C16H21ClFN3O2
• 平均质量: 341.8082432
• 单一同位素质量: 341.13063283
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)Nc1cc(ccc1Cl)F
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOCC1)Nc1cc(F)ccc1Cl
• InChI: InChI=1S/C16H21ClFN3O2/c17-14-2-1-12(18)11-15(14)19-16(22)21-5-3-13(4-6-21)20-7-9-23-10-8-20/h1-2,11,13H,3-10H2,(H,19,22)
• InChIKey: VFGMAPSXUUXTHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-fluorophenyl)-4-(morpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-5-fluorophenyl)-4-(morpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(2-chloro-5-fluorophenyl)-4-morpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.793568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0014772054
• LogD (pH = 7.4): 1.587306
• Log P: 1.8798151
• 摩尔折射率: 88.9379 cm^3
• 极化性: 33.45764 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.14
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2