2-amino-1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase编号: 478860
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(C2CN(C(=O)C(N)(C)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)C(N)(C)C)C
• InChI: InChI=1S/C17H31N5O/c1-17(2,18)16(23)22-10-5-7-14(13-22)15-19-8-12-21(15)11-6-9-20(3)4/h8,12,14H,5-7,9-11,13,18H2,1-4H3
• InChIKey: VIXUCYOCBWMNOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-methylpropan-1-one
• 别名: (3-{2-[1-(2-amino-2-methylpropanoyl)-3-piperidinyl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.636873
• LogD (pH = 7.4): -3.2959886
• Log P: 0.22694875
• 摩尔折射率: 93.6451 cm^3
• 极化性: 36.37409 Å^3
• 极化表面积: 67.39 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: 1
• Log P: 0.24
• LOG S: -3.06
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6