N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(pyridin-4-yl)propanamide

• ChemBase编号: 371695
• 分子式: C20H23F2N3O
• 平均质量: 359.4129264
• 单一同位素质量: 359.18091881
• SMILES: N1(Cc2cc(cc(c2)F)F)CCC(NC(=O)CCc2ccncc2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1cc(F)cc(c1)F)CCc1ccncc1
• InChI: InChI=1S/C20H23F2N3O/c21-17-11-16(12-18(22)13-17)14-25-9-5-19(6-10-25)24-20(26)2-1-15-3-7-23-8-4-15/h3-4,7-8,11-13,19H,1-2,5-6,9-10,14H2,(H,24,26)
• InChIKey: UWQOWPGNADUCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-(pyridin-4-yl)propanamide
• 别名: N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.226247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49435174
• LogD (pH = 7.4): 2.0856462
• Log P: 2.291307
• 摩尔折射率: 97.0251 cm^3
• 极化性: 36.9322 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: 1.75
• LOG S: -2.02
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6