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

• ChemBase编号: 760090
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c2nnc(N3CCC(CC3)(CO)CCOc3ccccc3)cc2)n(ccn1)C
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C22H27N5O2/c1-26-15-12-23-21(26)19-7-8-20(25-24-19)27-13-9-22(17-28,10-14-27)11-16-29-18-5-3-2-4-6-18/h2-8,12,15,28H,9-11,13-14,16-17H2,1H3
• InChIKey: CPBWVWVPSYMOAS-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]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• 别名: [1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-(2-phenoxyethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.101735
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4908648
• LogD (pH = 7.4): 2.4928095
• Log P: 2.4928343
• 摩尔折射率: 124.8176 cm^3
• 极化性: 43.427666 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: 2.2
• LOG S: -3.95
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7