4-(4-{[(5-fluoro-2-methylphenyl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 836462
• 分子式: C26H35FN4O2
• 平均质量: 454.5801032
• 单一同位素质量: 454.2744046
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NCc2c(ccc(c2)F)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1)C
• InChI: InChI=1S/C26H35FN4O2/c1-20-2-5-23(27)18-22(20)19-29-24-8-11-31(12-9-24)25-6-3-21(4-7-25)26(32)28-10-13-30-14-16-33-17-15-30/h2-7,18,24,29H,8-17,19H2,1H3,(H,28,32)
• InChIKey: MCUVINATRNORCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(5-fluoro-2-methylphenyl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-{[(5-fluoro-2-methylphenyl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-{4-[(5-fluoro-2-methylbenzyl)amino]-1-piperidinyl}-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88851756
• LogD (pH = 7.4): 0.84993225
• Log P: 2.9801047
• 摩尔折射率: 131.5819 cm^3
• 极化性: 49.692764 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: 3.59
• LOG S: -4.36
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8