N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-3-yl}propanamide

• ChemBase编号: 348313
• 分子式: C23H29F2N3O
• 平均质量: 401.4926664
• 单一同位素质量: 401.227869
• SMILES: n1c(CCN2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)cccc1C
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)CCc1cccc(n1)C
• InChI: InChI=1S/C23H29F2N3O/c1-17-4-2-6-20(27-17)11-13-28-12-3-5-18(16-28)8-10-23(29)26-15-19-7-9-21(24)22(25)14-19/h2,4,6-7,9,14,18H,3,5,8,10-13,15-16H2,1H3,(H,26,29)
• InChIKey: VGCOVEAYFMKBLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.247178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20721512
• LogD (pH = 7.4): 1.8939728
• Log P: 3.3576698
• 摩尔折射率: 110.4578 cm^3
• 极化性: 42.28913 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8