N-(2,2-difluoroethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxamide

• ChemBase编号: 603096
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: C1(C(=O)NCC(F)F)(Oc2cc3c(nccc3)cc2)CCNCC1
• Canonical SMILES: FC(CNC(=O)C1(CCNCC1)Oc1ccc2c(c1)cccn2)F
• InChI: InChI=1S/C17H19F2N3O2/c18-15(19)11-22-16(23)17(5-8-20-9-6-17)24-13-3-4-14-12(10-13)2-1-7-21-14/h1-4,7,10,15,20H,5-6,8-9,11H2,(H,22,23)
• InChIKey: HUYZRWNGYCJJNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• IUPAC传统名: N-(2,2-difluoroethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• 别名: N-(2,2-difluoroethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.09195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0315535
• LogD (pH = 7.4): -0.9690816
• Log P: 1.0207025
• 摩尔折射率: 84.0026 cm^3
• 极化性: 33.7644 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.65
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4