N-(4-fluoro-2-methylphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 789323
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N1(Cc2cnccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H26FN3O/c1-16-12-19(22)7-8-20(16)24-21(26)9-6-17-5-3-11-25(14-17)15-18-4-2-10-23-13-18/h2,4,7-8,10,12-13,17H,3,5-6,9,11,14-15H2,1H3,(H,24,26)
• InChIKey: QCCSOXGXIBTZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(3-pyridinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6945211
• LogD (pH = 7.4): 2.4457488
• Log P: 3.57163
• 摩尔折射率: 103.4597 cm^3
• 极化性: 39.002773 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.28
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6