4-fluoro-N-({1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 478313
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: c1(c(CN2CC(CNC(=O)c3ccc(cc3)F)CCC2)ccc(c1C)OC)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H29FN2O2/c1-16-17(2)22(28-3)11-8-20(16)15-26-12-4-5-18(14-26)13-25-23(27)19-6-9-21(24)10-7-19/h6-11,18H,4-5,12-15H2,1-3H3,(H,25,27)
• InChIKey: XUXNRAASKQBIJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-{[1-(4-methoxy-2,3-dimethylbenzyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.762904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1586405
• LogD (pH = 7.4): 2.790934
• Log P: 4.3128724
• 摩尔折射率: 111.578 cm^3
• 极化性: 42.135956 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 4.49
• LOG S: -4.93
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5