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

• ChemBase编号: 624652
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2nnc(N3CCC(CC3)(CCc3ccccc3)CO)cc2)n(ccn1)C
• Canonical SMILES: OCC1(CCN(CC1)c1ccc(nn1)c1nccn1C)CCc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-26-16-13-23-21(26)19-7-8-20(25-24-19)27-14-11-22(17-28,12-15-27)10-9-18-5-3-2-4-6-18/h2-8,13,16,28H,9-12,14-15,17H2,1H3
• InChIKey: BHDNTUQCOQHBJE-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-phenylethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-4-(2-phenylethyl)piperidin-4-yl}methanol
• 别名: [1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4-(2-phenylethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.1051655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1717644
• LogD (pH = 7.4): 3.1737092
• Log P: 3.173734
• 摩尔折射率: 123.325 cm^3
• 极化性: 42.6791 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.25
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6