N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-1-[4-(1H-pyrazol-5-yl)phenyl]piperidin-4-amine

• ChemBase编号: 372438
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(n(ccn1)CC)CN(C1CCN(c2ccc(c3[nH]ncc3)cc2)CC1)C
• Canonical SMILES: CCn1ccnc1CN(C1CCN(CC1)c1ccc(cc1)c1ccn[nH]1)C
• InChI: InChI=1S/C21H28N6/c1-3-26-15-12-22-21(26)16-25(2)18-9-13-27(14-10-18)19-6-4-17(5-7-19)20-8-11-23-24-20/h4-8,11-12,15,18H,3,9-10,13-14,16H2,1-2H3,(H,23,24)
• InChIKey: FMBGZHUQLYBEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-1-[4-(1H-pyrazol-5-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-[4-(2H-pyrazol-3-yl)phenyl]piperidin-4-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-1-[4-(1H-pyrazol-5-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 12.47333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21580508
• LogD (pH = 7.4): 1.8068123
• Log P: 2.2391598
• 摩尔折射率: 111.1785 cm^3
• 极化性: 42.94129 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.27
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6