N-methyl-1-(3-phenylphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]piperidin-4-amine

• ChemBase编号: 668300
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: N1(c2cc(c3ccccc3)ccc2)CCC(CC1)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)c1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C23H28N4/c1-26(13-10-19-17-24-25-18-19)22-11-14-27(15-12-22)23-9-5-8-21(16-23)20-6-3-2-4-7-20/h2-9,16-18,22H,10-15H2,1H3,(H,24,25)
• InChIKey: CGMZWBSIWRXUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(3-phenylphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]piperidin-4-amine
• IUPAC传统名: N-methyl-1-(3-phenylphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]piperidin-4-amine
• 别名: 1-(3-biphenylyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 15.517573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66556317
• LogD (pH = 7.4): 1.9340938
• Log P: 4.0726395
• 摩尔折射率: 114.1289 cm^3
• 极化性: 44.37027 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.28
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6