methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(4-{[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine

• ChemBase编号: 388272
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC(CC1)Oc1ccc(CN(Cc2cn(nc2)C)C)cc1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C28H31N5O3/c1-31(19-22-17-29-32(2)20-22)18-21-8-10-24(11-9-21)35-25-12-14-33(15-13-25)28(34)27-16-26(30-36-27)23-6-4-3-5-7-23/h3-11,16-17,20,25H,12-15,18-19H2,1-2H3
• InChIKey: OQXXPXFKODQRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(4-{[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• IUPAC传统名: methyl[(1-methylpyrazol-4-yl)methyl][(4-{[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-[4-({1-[(3-phenyl-5-isoxazolyl)carbonyl]-4-piperidinyl}oxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0545881
• LogD (pH = 7.4): 2.786146
• Log P: 3.3348017
• 摩尔折射率: 151.0564 cm^3
• 极化性: 54.064713 Å^3
• 极化表面积: 76.63 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: 7
• 质子供体: 0
• Log P: 2.44
• LOG S: -5.14
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 8