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

• ChemBase编号: 714887
• 分子式: C31H33FN4O2
• 平均质量: 512.6177232
• 单一同位素质量: 512.25875454
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN(Cc2cn(nc2)C)C)cc1)c1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C31H33FN4O2/c1-34(21-24-19-33-35(2)22-24)20-23-9-11-29(12-10-23)38-30-13-15-36(16-14-30)31(37)27-7-3-5-25(17-27)26-6-4-8-28(32)18-26/h3-12,17-19,22,30H,13-16,20-21H2,1-2H3
• InChIKey: DTVCYUGTGOHRQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 160.3253 cm^3
• 极化性: 57.719894 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
• 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

Provided by Chembridge

• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -6.42