1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 750062
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(nc(cc1C)C)c1ccc(N2CCC(N(Cc3nocc3)C)CC2)cc1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)n1nc(cc1C)C)Cc1nocc1
• InChI: InChI=1S/C21H27N5O/c1-16-14-17(2)26(22-16)21-6-4-20(5-7-21)25-11-8-19(9-12-25)24(3)15-18-10-13-27-23-18/h4-7,10,13-14,19H,8-9,11-12,15H2,1-3H3
• InChIKey: JXQXXXBPMLSUFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidin-4-amine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-(3-isoxazolylmethyl)-N-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4867788
• LogD (pH = 7.4): 2.2681928
• Log P: 2.695336
• 摩尔折射率: 109.573 cm^3
• 极化性: 41.328434 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.4
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5