2-fluoro-N-{4-[4-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)piperidin-1-yl]phenyl}benzamide

• ChemBase编号: 519330
• 分子式: C29H39FN4O2
• 平均质量: 494.6439632
• 单一同位素质量: 494.30570473
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NCC3(N4CCOCC4)CCCCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C29H39FN4O2/c30-27-7-3-2-6-26(27)28(35)32-24-8-10-25(11-9-24)33-16-12-23(13-17-33)31-22-29(14-4-1-5-15-29)34-18-20-36-21-19-34/h2-3,6-11,23,31H,1,4-5,12-22H2,(H,32,35)
• InChIKey: POYBZWCHXXEDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{4-[4-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)piperidin-1-yl]phenyl}benzamide
• IUPAC传统名: 2-fluoro-N-{4-[4-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)piperidin-1-yl]phenyl}benzamide
• 别名: 2-fluoro-N-{4-[4-({[1-(4-morpholinyl)cyclohexyl]methyl}amino)-1-piperidinyl]phenyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.164821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.83862525
• LogD (pH = 7.4): 1.680086
• Log P: 4.482818
• 摩尔折射率: 144.3903 cm^3
• 极化性: 54.749947 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.51
• LOG S: -5.05
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7