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

• ChemBase编号: 548707
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC(C1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C20H25N5/c1-14-10-15(2)23-20(18(14)11-21)24-8-3-4-17(13-24)19-22-7-9-25(19)12-16-5-6-16/h7,9-10,16-17H,3-6,8,12-13H2,1-2H3
• InChIKey: HICUCTZQEIQEKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4203246
• LogD (pH = 7.4): 3.2812707
• Log P: 3.3934202
• 摩尔折射率: 99.8739 cm^3
• 极化性: 37.296043 Å^3
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.31
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 4