[4-(2-phenylethyl)-1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-4-yl]methanol

• ChemBase编号: 627939
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: n1nc(ccc1N1CCC(CC1)(CCc1ccccc1)CO)C(C)C
• Canonical SMILES: OCC1(CCN(CC1)c1ccc(nn1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O/c1-17(2)19-8-9-20(23-22-19)24-14-12-21(16-25,13-15-24)11-10-18-6-4-3-5-7-18/h3-9,17,25H,10-16H2,1-2H3
• InChIKey: YPPSZVNNXQZSFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-phenylethyl)-1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-4-yl]methanol
• IUPAC传统名: [1-(6-isopropylpyridazin-3-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• 别名: [1-(6-isopropylpyridazin-3-yl)-4-(2-phenylethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.1051655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0139885
• LogD (pH = 7.4): 4.0325575
• Log P: 4.0327997
• 摩尔折射率: 104.5368 cm^3
• 极化性: 39.279762 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.66
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6