2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 682906
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: c1(CC(=O)N2CCC(CC2)Oc2ccc(CN(Cc3cn(nc3)C)C)cc2)c(onc1C)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C25H33N5O3/c1-18-24(19(2)33-27-18)13-25(31)30-11-9-23(10-12-30)32-22-7-5-20(6-8-22)15-28(3)16-21-14-26-29(4)17-21/h5-8,14,17,23H,9-13,15-16H2,1-4H3
• InChIKey: UVQDINGEGCWLOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[4-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-[4-({1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.58743924
• LogD (pH = 7.4): 1.1441653
• Log P: 1.6928216
• 摩尔折射率: 140.2073 cm^3
• 极化性: 48.690525 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: 0.23
• LOG S: -3.59
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 8