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

• ChemBase编号: 748670
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2c3c(ncc2)ccc(c3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C24H25N5/c1-18-4-5-22-21(15-18)23(8-11-26-22)28-13-2-3-20(17-28)24-27-12-14-29(24)16-19-6-9-25-10-7-19/h4-12,14-15,20H,2-3,13,16-17H2,1H3
• InChIKey: SBBAXENZPJVIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline
• IUPAC传统名: 6-methyl-4-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}quinoline
• 别名: 6-methyl-4-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4027256
• LogD (pH = 7.4): 3.0625207
• Log P: 3.9130468
• 摩尔折射率: 115.8392 cm^3
• 极化性: 45.149487 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: 3.05
• LOG S: -3.3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4