N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-(piperidin-1-yl)propanamide

• ChemBase编号: 526597
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(c(CNC(=O)CCN2CCCCC2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccccc1F)CCN1CCCCC1
• InChI: InChI=1S/C20H24FN3O2/c21-17-8-2-3-9-18(17)26-20-16(7-6-11-22-20)15-23-19(25)10-14-24-12-4-1-5-13-24/h2-3,6-9,11H,1,4-5,10,12-15H2,(H,23,25)
• InChIKey: PZWZKIODVUZANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-(piperidin-1-yl)propanamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-(piperidin-1-yl)propanamide
• 别名: N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-3-(1-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.552125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43804023
• LogD (pH = 7.4): 0.9290412
• Log P: 2.9165125
• 摩尔折射率: 98.8594 cm^3
• 极化性: 37.995674 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.58
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7