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

• ChemBase编号: 521137
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(C2CN(C(=O)CC(C)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CC(CC(=O)N1CCCC(C1)c1nccn1CCCN(C)C)C
• InChI: InChI=1S/C18H32N4O/c1-15(2)13-17(23)22-10-5-7-16(14-22)18-19-8-12-21(18)11-6-9-20(3)4/h8,12,15-16H,5-7,9-11,13-14H2,1-4H3
• InChIKey: AASSCEKKIRRESX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-3-methylbutan-1-one
• 别名: N,N-dimethyl-3-{2-[1-(3-methylbutanoyl)piperidin-3-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5016067
• LogD (pH = 7.4): -0.6881772
• Log P: 1.5816721
• 摩尔折射率: 94.8547 cm^3
• 极化性: 36.689358 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.99
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7