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

• ChemBase编号: 585352
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2nc(C(C)C)ccc2)CCC1
• Canonical SMILES: CC(c1cccc(n1)N1CCCC(C1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C22H27N5/c1-17(2)20-6-3-7-21(25-20)26-13-4-5-19(16-26)22-24-12-14-27(22)15-18-8-10-23-11-9-18/h3,6-12,14,17,19H,4-5,13,15-16H2,1-2H3
• InChIKey: OJOJNJMGTXAJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 2-isopropyl-6-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 2-isopropyl-6-{3-[1-(4-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): 1.529712
• LogD (pH = 7.4): 3.7765284
• Log P: 3.993648
• 摩尔折射率: 108.8262 cm^3
• 极化性: 41.287514 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