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

• ChemBase编号: 401681
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(C(=O)N2CCC(C(N(Cc3c(nn(c3)C)C)C)Cc3ccccc3)CC2)c(nco1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1ocnc1C)Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C25H33N5O2/c1-18-22(16-29(4)27-18)15-28(3)23(14-20-8-6-5-7-9-20)21-10-12-30(13-11-21)25(31)24-19(2)26-17-32-24/h5-9,16-17,21,23H,10-15H2,1-4H3
• InChIKey: ZWNWVYULSVFELY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl){1-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}amine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl](methyl){1-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2479296
• LogD (pH = 7.4): 0.11484697
• Log P: 2.1085126
• 摩尔折射率: 137.5226 cm^3
• 极化性: 47.725464 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.52
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7