N-(2,4-difluorophenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 359273
• 分子式: C17H23F2N3O2
• 平均质量: 339.3802264
• 单一同位素质量: 339.17583343
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)Nc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C17H23F2N3O2/c18-13-4-5-16(15(19)11-13)20-17(23)22-6-2-1-3-14(22)12-21-7-9-24-10-8-21/h4-5,11,14H,1-3,6-10,12H2,(H,20,23)
• InChIKey: SIONCDBEGVWGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-difluorophenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• 别名: N-(2,4-difluorophenyl)-2-(4-morpholinylmethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.510001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0491443
• LogD (pH = 7.4): 2.2327127
• Log P: 2.3204439
• 摩尔折射率: 88.7297 cm^3
• 极化性: 33.09591 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.88
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3