2-fluoro-N-[4-(4-{[3-(morpholin-4-yl)propyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 789180
• 分子式: C25H33FN4O2
• 平均质量: 440.5535232
• 单一同位素质量: 440.25875454
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(CC2)NCCCN2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NCCCN1CCOCC1
• InChI: InChI=1S/C25H33FN4O2/c26-24-5-2-1-4-23(24)25(31)28-21-6-8-22(9-7-21)30-14-10-20(11-15-30)27-12-3-13-29-16-18-32-19-17-29/h1-2,4-9,20,27H,3,10-19H2,(H,28,31)
• InChIKey: HPFIVAREAZDSBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.165041
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.98951054
• LogD (pH = 7.4): -0.059808765
• Log P: 2.8197384
• 摩尔折射率: 128.3519 cm^3
• 极化性: 48.113888 Å^3
• 极化表面积: 56.84 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: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.86
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8