3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 741059
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: N1(C(=O)CCC2CN(Cc3ncc[nH]3)CCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C17H29N5O/c1-20-9-11-22(12-10-20)17(23)5-4-15-3-2-8-21(13-15)14-16-18-6-7-19-16/h6-7,15H,2-5,8-14H2,1H3,(H,18,19)
• InChIKey: BQZMFDQEESIPCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(1H-imidazol-2-ylmethyl)-3-piperidinyl]propanoyl}-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 12.618488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.028077
• LogD (pH = 7.4): -0.25136974
• Log P: 0.14110263
• 摩尔折射率: 92.0292 cm^3
• 极化性: 35.7264 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 0.57
• LOG S: -0.61
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5