2-(propan-2-yl)-6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase编号: 409361
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2nc(C(C)C)ccc2)CCC1
• Canonical SMILES: CC(c1cccc(n1)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C22H27N5/c1-17(2)20-8-3-9-21(25-20)26-12-5-7-19(16-26)22-24-11-13-27(22)15-18-6-4-10-23-14-18/h3-4,6,8-11,13-14,17,19H,5,7,12,15-16H2,1-2H3
• InChIKey: LCNJBJSICODQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 2-isopropyl-6-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 2-isopropyl-6-{3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6315417
• LogD (pH = 7.4): 3.7790658
• Log P: 3.993648
• 摩尔折射率: 108.8262 cm^3
• 极化性: 41.28917 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.79
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5