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

• ChemBase编号: 377033
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2ccncc2)CCC1
• Canonical SMILES: n1ccc(cc1)Cn1ccnc1C1CCCN(C1)c1ccncc1
• InChI: InChI=1S/C19H21N5/c1-2-17(15-23(12-1)18-5-9-21-10-6-18)19-22-11-13-24(19)14-16-3-7-20-8-4-16/h3-11,13,17H,1-2,12,14-15H2
• InChIKey: DRCALIYZRDNVCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 4-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 4-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14589787
• LogD (pH = 7.4): 1.075993
• Log P: 2.0242984
• 摩尔折射率: 94.7198 cm^3
• 极化性: 35.830544 Å^3
• 极化表面积: 46.84 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: 1.23
• LOG S: -1.28
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4