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

• ChemBase编号: 749229
• 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(c2nc3c(c(c2)C)cccc3)CCC1
• Canonical SMILES: Cc1cc(nc2c1cccc2)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C24H25N5/c1-18-15-23(27-22-7-3-2-6-21(18)22)28-13-4-5-20(17-28)24-26-12-14-29(24)16-19-8-10-25-11-9-19/h2-3,6-12,14-15,20H,4-5,13,16-17H2,1H3
• InChIKey: GPSOPSXXUWTJPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline
• IUPAC传统名: 4-methyl-2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}quinoline
• 别名: 4-methyl-2-{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): 2.2547657
• LogD (pH = 7.4): 4.3344593
• Log P: 4.5075045
• 摩尔折射率: 116.1527 cm^3
• 极化性: 45.150223 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: 1.97
• LOG S: -2.38
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4