2-fluoro-N-[4-(4-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 411795
• 分子式: C30H32FN5O
• 平均质量: 497.6063832
• 单一同位素质量: 497.25908889
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NC(CCn3cncc3)c3ccccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C30H32FN5O/c31-28-9-5-4-8-27(28)30(37)34-24-10-12-26(13-11-24)36-19-14-25(15-20-36)33-29(23-6-2-1-3-7-23)16-18-35-21-17-32-22-35/h1-13,17,21-22,25,29,33H,14-16,18-20H2,(H,34,37)
• InChIKey: BMRUQAWNBVXJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[4-(4-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2-fluoro-N-[4-(4-{[3-(imidazol-1-yl)-1-phenylpropyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2-fluoro-N-[4-(4-{[3-(1H-imidazol-1-yl)-1-phenylpropyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.164326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96076703
• LogD (pH = 7.4): 2.2277255
• Log P: 4.7107615
• 摩尔折射率: 147.4816 cm^3
• 极化性: 55.17708 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.15
• LOG S: -6.98
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9