3,5-difluoro-2-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 818605
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)C)CCC2)ncc(cc1F)F
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C19H20F2N2O2/c1-13-4-6-16(7-5-13)25-12-14-3-2-8-23(11-14)19(24)18-17(21)9-15(20)10-22-18/h4-7,9-10,14H,2-3,8,11-12H2,1H3
• InChIKey: SHFCMSWXUPFVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-2-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 3,5-difluoro-2-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]pyridine
• 别名: 3,5-difluoro-2-({3-[(4-methylphenoxy)methyl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.39261
• LogD (pH = 7.4): 3.39261
• Log P: 3.39261
• 摩尔折射率: 90.5783 cm^3
• 极化性: 34.01444 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.78
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4