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

• ChemBase编号: 595462
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c2nnc(N3CC(CO)(CCOc4ccccc4)CCC3)cc2)n(ccn1)C
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(nn1)c1nccn1C)CCOc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c1-26-14-12-23-21(26)19-8-9-20(25-24-19)27-13-5-10-22(16-27,17-28)11-15-29-18-6-3-2-4-7-18/h2-4,6-9,12,14,28H,5,10-11,13,15-17H2,1H3
• InChIKey: PTWBVGATQPUCCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6467786
• LogD (pH = 7.4): 2.648717
• Log P: 2.6487417
• 摩尔折射率: 124.6636 cm^3
• 极化性: 43.427654 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.98
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7