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

• ChemBase编号: 746147
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(C2CN(C(=O)CCC3(CC3)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)CCC1(C)CC1)C
• InChI: InChI=1S/C20H34N4O/c1-20(9-10-20)8-7-18(25)24-13-4-6-17(16-24)19-21-11-15-23(19)14-5-12-22(2)3/h11,15,17H,4-10,12-14,16H2,1-3H3
• InChIKey: GFIDUPJMXDWOMC-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-(1-methylcyclopropyl)propan-1-one
• IUPAC传统名: 1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-3-(1-methylcyclopropyl)propan-1-one
• 别名: N,N-dimethyl-3-(2-{1-[3-(1-methylcyclopropyl)propanoyl]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): -2.2207174
• LogD (pH = 7.4): -0.40728733
• Log P: 1.862562
• 摩尔折射率: 102.1286 cm^3
• 极化性: 39.6443 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8