(2-{2-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 822221
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccn(c1)C(C)(C)C)C
• InChI: InChI=1S/C21H33N5O/c1-21(2,3)26-11-8-18(16-26)20(27)25-10-6-7-17(15-25)19-22-9-12-24(19)14-13-23(4)5/h8-9,11-12,16-17H,6-7,10,13-15H2,1-5H3
• InChIKey: PIABPQZFXIVGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1834989
• LogD (pH = 7.4): 0.77197397
• Log P: 2.301283
• 摩尔折射率: 110.3444 cm^3
• 极化性: 41.854343 Å^3
• 极化表面积: 46.3 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: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.76
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 6