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

• ChemBase编号: 365768
• 分子式: C30H36N6O
• 平均质量: 496.64644
• 单一同位素质量: 496.2950598
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)c2cc(n3nccc3)ccc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cccc(c1)n1cccn1)Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C30H36N6O/c1-23-27(22-34(3)32-23)21-33(2)29(19-24-9-5-4-6-10-24)25-13-17-35(18-14-25)30(37)26-11-7-12-28(20-26)36-16-8-15-31-36/h4-12,15-16,20,22,25,29H,13-14,17-19,21H2,1-3H3
• InChIKey: TWMHRMPGZGGZGQ-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-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)amine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl](methyl)(2-phenyl-1-{1-[3-(pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-phenyl-1-{1-[3-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84456915
• LogD (pH = 7.4): 2.207402
• Log P: 4.2010684
• 摩尔折射率: 160.7059 cm^3
• 极化性: 57.067528 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: 3.81
• LOG S: -6.15
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 8