3-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 414739
• 分子式: C21H23ClFN3O2
• 平均质量: 403.8776232
• 单一同位素质量: 403.14628289
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)c(cc(cc1)F)Cl
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C21H23ClFN3O2/c22-19-12-17(23)4-5-18(19)21(28)26-10-7-15(8-11-26)3-6-20(27)25-14-16-2-1-9-24-13-16/h1-2,4-5,9,12-13,15H,3,6-8,10-11,14H2,(H,25,27)
• InChIKey: GLRMDSYQNZNDTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.796502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5752604
• LogD (pH = 7.4): 2.646786
• Log P: 2.6477997
• 摩尔折射率: 106.6836 cm^3
• 极化性: 40.50378 Å^3
• 极化表面积: 62.3 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: 2.04
• LOG S: -5.27
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6