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

• ChemBase编号: 609118
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(c(ncc1)C1CCN(c2c(C#N)ccc(n2)C)CC1)CC1CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C19H23N5/c1-14-2-5-17(12-20)19(22-14)23-9-6-16(7-10-23)18-21-8-11-24(18)13-15-3-4-15/h2,5,8,11,15-16H,3-4,6-7,9-10,13H2,1H3
• InChIKey: WWEQKQUQCGQMHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7645315
• LogD (pH = 7.4): 2.5870664
• Log P: 2.7240913
• 摩尔折射率: 94.9867 cm^3
• 极化性: 35.53231 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: 2.32
• LOG S: -3.79
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 4