1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 598178
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1(CC(=O)N2CCC(c3n(ccn3)CCN(C)C)CC2)nccc1C
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)Cn1nccc1C)C
• InChI: InChI=1S/C18H28N6O/c1-15-4-7-20-24(15)14-17(25)22-9-5-16(6-10-22)18-19-8-11-23(18)13-12-21(2)3/h4,7-8,11,16H,5-6,9-10,12-14H2,1-3H3
• InChIKey: FPCMPCISEJBAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(5-methylpyrazol-1-yl)ethanone
• 别名: N,N-dimethyl-2-(2-{1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.260781
• LogD (pH = 7.4): -1.2955282
• Log P: 0.2356775
• 摩尔折射率: 109.9188 cm^3
• 极化性: 37.49335 Å^3
• 极化表面积: 59.19 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: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.21
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6