2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 670290
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C19H25N5O/c1-14-12-15(2)22-19(17(14)13-20)23-7-4-16(5-8-23)18-21-6-9-24(18)10-11-25-3/h6,9,12,16H,4-5,7-8,10-11H2,1-3H3
• InChIKey: FQNQNECBTRWZFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4126343
• LogD (pH = 7.4): 2.2761533
• Log P: 2.40996
• 摩尔折射率: 99.1294 cm^3
• 极化性: 36.879265 Å^3
• 极化表面积: 66.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.55
• 极化表面积: 66.97 Å^2
• 可自由旋转的化学键: 5