2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-N-ethylpyridine-4-carboxamide

• ChemBase编号: 438135
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(C2CN(c3cc(C(=O)NCC)ccn3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H30N6O/c1-4-21-20(27)16-7-8-22-18(14-16)26-10-5-6-17(15-26)19-23-9-11-25(19)13-12-24(2)3/h7-9,11,14,17H,4-6,10,12-13,15H2,1-3H3,(H,21,27)
• InChIKey: KWPIWFNDMKFRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-N-ethylpyridine-4-carboxamide
• IUPAC传统名: 2-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-N-ethylpyridine-4-carboxamide
• 别名: 2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)-N-ethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2478654
• LogD (pH = 7.4): -0.028362561
• Log P: 1.5617241
• 摩尔折射率: 109.3204 cm^3
• 极化性: 40.70782 Å^3
• 极化表面积: 66.29 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: 1
• Log P: -1.25
• LOG S: -2.14
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7