2-fluoro-N-(4-{4-[(pyridin-4-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide

• ChemBase编号: 319118
• 分子式: C24H25FN4O
• 平均质量: 404.4799032
• 单一同位素质量: 404.20123966
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NCc3ccncc3)CC2)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NCc1ccncc1
• InChI: InChI=1S/C24H25FN4O/c25-23-4-2-1-3-22(23)24(30)28-20-5-7-21(8-6-20)29-15-11-19(12-16-29)27-17-18-9-13-26-14-10-18/h1-10,13-14,19,27H,11-12,15-17H2,(H,28,30)
• InChIKey: MAUUYVUZOLTHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(4-{4-[(pyridin-4-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• IUPAC传统名: 2-fluoro-N-(4-{4-[(pyridin-4-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• 别名: 2-fluoro-N-(4-{4-[(4-pyridinylmethyl)amino]-1-piperidinyl}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.164176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3016727
• LogD (pH = 7.4): 1.4722302
• Log P: 3.4664352
• 摩尔折射率: 118.8486 cm^3
• 极化性: 44.263596 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 2.63
• LOG S: -5.27
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6