2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxymethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 609839
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: c1(CC(=O)N2CC(COc3cc(CN(Cc4cn(nc4)C)C)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C26H35N5O3/c1-19-25(20(2)34-28-19)12-26(32)31-10-6-8-22(17-31)18-33-24-9-5-7-21(11-24)14-29(3)15-23-13-27-30(4)16-23/h5,7,9,11,13,16,22H,6,8,10,12,14-15,17-18H2,1-4H3
• InChIKey: ACCCTRSSLYKKJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxymethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{3-[3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxymethyl]piperidin-1-yl}ethanone
• 别名: 1-[3-({1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}methoxy)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): 0.0025920789
• LogD (pH = 7.4): 1.711204
• Log P: 2.1949792
• 摩尔折射率: 144.9265 cm^3
• 极化性: 50.529858 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.85
• LOG S: -4.06
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 9