(2-{2-[1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 493756
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCN(C)C)CC2)c(nn(c1)C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1cn(nc1C)C)C
• InChI: InChI=1S/C18H28N6O/c1-14-16(13-22(4)20-14)18(25)24-8-5-15(6-9-24)17-19-7-10-23(17)12-11-21(2)3/h7,10,13,15H,5-6,8-9,11-12H2,1-4H3
• InChIKey: GDFCHWAMSIOUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1491942
• LogD (pH = 7.4): -1.1841176
• Log P: 0.34708595
• 摩尔折射率: 110.5322 cm^3
• 极化性: 37.204807 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.65
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5