2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 362107
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C(=O)(C1CN(Cc2ncccc2)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H21FN2O2/c1-24-18-8-7-14(11-17(18)20)19(23)15-5-4-10-22(12-15)13-16-6-2-3-9-21-16/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3
• InChIKey: FHCPFBNLFXIDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}pyridine
• 别名: (3-fluoro-4-methoxyphenyl)[1-(2-pyridinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.453732
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3994524
• LogD (pH = 7.4): 2.6430595
• Log P: 2.7467299
• 摩尔折射率: 90.6462 cm^3
• 极化性: 34.934425 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.84
• LOG S: -2.57
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4