2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 394111
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(COc2ccc(CN(Cc3nocc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C25H33N5O3/c1-19-13-20(2)30(26-19)17-25(31)29-11-4-5-22(15-29)18-32-24-8-6-21(7-9-24)14-28(3)16-23-10-12-33-27-23/h6-10,12-13,22H,4-5,11,14-18H2,1-3H3
• InChIKey: AWBJOUOLVYMAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]ethanone
• 别名: 1-[4-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}methoxy)phenyl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 摩尔折射率: 139.1813 cm^3
• 极化性: 48.771366 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8884238
• LogD (pH = 7.4): 2.0374339
• Log P: 2.116686

Provided by Chembridge

• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.93