{4-[(4-chlorophenyl)methyl]-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 685250
• 分子式: C21H24ClN5O
• 平均质量: 397.90116
• 单一同位素质量: 397.16693809
• SMILES: c1(c2nnc(N3CCC(Cc4ccc(Cl)cc4)(CC3)CO)cc2)n(ccn1)C
• Canonical SMILES: OCC1(CCN(CC1)c1ccc(nn1)c1nccn1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H24ClN5O/c1-26-13-10-23-20(26)18-6-7-19(25-24-18)27-11-8-21(15-28,9-12-27)14-16-2-4-17(22)5-3-16/h2-7,10,13,28H,8-9,11-12,14-15H2,1H3
• InChIKey: FACYIMNOAWDAJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chlorophenyl)methyl]-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}methanol
• 别名: {4-(4-chlorobenzyl)-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3312404
• LogD (pH = 7.4): 3.3331852
• Log P: 3.33321
• 摩尔折射率: 123.5288 cm^3
• 极化性: 42.692585 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: 2.87
• LOG S: -4.55
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5