1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 466608
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)CN2CCCC2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)CN1CCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-21(2)9-5-12-24-15-8-20-19(24)17-6-13-23(14-7-17)18(25)16-22-10-3-4-11-22/h8,15,17H,3-7,9-14,16H2,1-2H3
• InChIKey: WNKWBIMJKXFDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: N,N-dimethyl-3-{2-[1-(pyrrolidin-1-ylacetyl)piperidin-4-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -6.328709
• LogD (pH = 7.4): -2.7337854
• Log P: 0.29093698
• 摩尔折射率: 102.2022 cm^3
• 极化性: 39.328922 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.52
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7