{[4-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 689480
• 分子式: C31H33FN4O2
• 平均质量: 512.6177232
• 单一同位素质量: 512.25875454
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(OC2CCN(C(=O)c3ccc(c4cc(F)ccc4)cc3)CC2)cc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C31H33FN4O2/c1-34(21-24-19-33-35(2)22-24)20-23-6-12-29(13-7-23)38-30-14-16-36(17-15-30)31(37)26-10-8-25(9-11-26)27-4-3-5-28(32)18-27/h3-13,18-19,22,30H,14-17,20-21H2,1-2H3
• InChIKey: LYZMPASCGIZUGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[4-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[4-({1-[(3'-fluoro-4-biphenylyl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5268931
• LogD (pH = 7.4): 4.258451
• Log P: 4.8071065
• 摩尔折射率: 160.3253 cm^3
• 极化性: 57.719975 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -6.54
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8