[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl){2-phenyl-1-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl}amine

• ChemBase编号: 616552
• 分子式: C30H36N6O
• 平均质量: 496.64644
• 单一同位素质量: 496.2950598
• SMILES: c1(C(=O)N2CCC(C(N(Cc3c(nn(c3)C)C)C)Cc3ccccc3)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cnn(c1)c1ccccc1)Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C30H36N6O/c1-23-27(21-34(3)32-23)20-33(2)29(18-24-10-6-4-7-11-24)25-14-16-35(17-15-25)30(37)26-19-31-36(22-26)28-12-8-5-9-13-28/h4-13,19,21-22,25,29H,14-18,20H2,1-3H3
• InChIKey: WLCBCWOCACIDGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl){2-phenyl-1-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl}amine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl](methyl){2-phenyl-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl}amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-phenyl-1-{1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.844621
• LogD (pH = 7.4): 2.2074027
• Log P: 4.2010684
• 摩尔折射率: 160.7059 cm^3
• 极化性: 57.07272 Å^3
• 极化表面积: 59.19 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: 6
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.89
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 8