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

• ChemBase编号: 823054
• 分子式: C18H17F3N2O2
• 平均质量: 350.3349896
• 单一同位素质量: 350.12421245
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)ncc(cc1F)F
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C18H17F3N2O2/c19-13-3-5-15(6-4-13)25-11-12-2-1-7-23(10-12)18(24)17-16(21)8-14(20)9-22-17/h3-6,8-9,12H,1-2,7,10-11H2
• InChIKey: BYAYPRISBUPMRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-2-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 3,5-difluoro-2-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]pyridine
• 别名: 3,5-difluoro-2-({3-[(4-fluorophenoxy)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): 3.0218906
• LogD (pH = 7.4): 3.0218906
• Log P: 3.0218906
• 摩尔折射率: 85.7535 cm^3
• 极化性: 32.03306 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: 2.08
• LOG S: -3.53
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4