N-[(4-fluorophenyl)methyl]-3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 630212
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: N1(C(=O)CCc2ccncc2)CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C23H28FN3O2/c24-21-5-1-20(2-6-21)17-26-22(28)7-3-19-11-15-27(16-12-19)23(29)8-4-18-9-13-25-14-10-18/h1-2,5-6,9-10,13-14,19H,3-4,7-8,11-12,15-17H2,(H,26,28)
• InChIKey: LBYBLXSKDRILMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-4-yl}propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[3-(4-pyridinyl)propanoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.9049635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3519232
• LogD (pH = 7.4): 2.4667482
• Log P: 2.4684892
• 摩尔折射率: 110.5312 cm^3
• 极化性: 42.46524 Å^3
• 极化表面积: 62.3 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: 1.5
• LOG S: -4.87
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8