3-{1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 458218
• 分子式: C21H25ClFN3O
• 平均质量: 389.8941032
• 单一同位素质量: 389.16701834
• SMILES: N1(Cc2c(Cl)cncc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1ccncc1Cl
• InChI: InChI=1S/C21H25ClFN3O/c1-15-11-18(23)5-6-20(15)25-21(27)7-4-16-3-2-10-26(13-16)14-17-8-9-24-12-19(17)22/h5-6,8-9,11-12,16H,2-4,7,10,13-14H2,1H3,(H,25,27)
• InChIKey: WOQOHWCYZSEWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-{1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)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): 1.9835113
• LogD (pH = 7.4): 3.6920452
• Log P: 4.1756744
• 摩尔折射率: 108.2645 cm^3
• 极化性: 40.902523 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: 3.94
• LOG S: -5.41
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6