{3-[(3-chlorophenyl)methyl]-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-3-yl}methanol

• ChemBase编号: 742354
• 分子式: C21H24ClN5O
• 平均质量: 397.90116
• 单一同位素质量: 397.16693809
• SMILES: c1(c2nnc(N3CC(Cc4cc(Cl)ccc4)(CO)CCC3)cc2)n(ccn1)C
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(nn1)c1nccn1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClN5O/c1-26-11-9-23-20(26)18-6-7-19(25-24-18)27-10-3-8-21(14-27,15-28)13-16-4-2-5-17(22)12-16/h2,4-7,9,11-12,28H,3,8,10,13-15H2,1H3
• InChIKey: SMONNXPNAAVJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-3-yl}methanol
• 别名: {3-(3-chlorobenzyl)-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.059692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4871545
• LogD (pH = 7.4): 3.4890926
• Log P: 3.4891174
• 摩尔折射率: 123.3748 cm^3
• 极化性: 42.695263 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.52
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5