2-(propan-2-yl)-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase编号: 500083
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1(c(ncc1)C1CCN(c2nc(C(C)C)ccc2)CC1)Cc1cnccc1
• Canonical SMILES: CC(c1cccc(n1)N1CCC(CC1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C22H27N5/c1-17(2)20-6-3-7-21(25-20)26-12-8-19(9-13-26)22-24-11-14-27(22)16-18-5-4-10-23-15-18/h3-7,10-11,14-15,17,19H,8-9,12-13,16H2,1-2H3
• InChIKey: OJFXUGDLOXWFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 2-isopropyl-6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 2-isopropyl-6-{4-[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): 1.4407706
• LogD (pH = 7.4): 3.5975544
• Log P: 3.8377407
• 摩尔折射率: 108.9802 cm^3
• 极化性: 41.28959 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: 2.61
• LOG S: -2.77
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5