(3-{2-[1-(2-ethylpyridine-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 697824
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)c2cc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C21H31N5O/c1-4-19-16-18(6-9-22-19)21(27)26-13-7-17(8-14-26)20-23-10-15-25(20)12-5-11-24(2)3/h6,9-10,15-17H,4-5,7-8,11-14H2,1-3H3
• InChIKey: OBPZDGWLFDQNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(2-ethylpyridine-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(2-ethylpyridine-4-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(2-ethylisonicotinoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6450558
• LogD (pH = 7.4): -0.8096692
• Log P: 1.462049
• 摩尔折射率: 108.9642 cm^3
• 极化性: 41.40795 Å^3
• 极化表面积: 54.26 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: 0.68
• LOG S: -2.48
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7