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

• ChemBase编号: 672640
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(c2nnc(cc2)C(C)C)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(nn1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O/c1-17(2)19-9-10-20(23-22-19)24-14-6-12-21(15-24,16-25)13-11-18-7-4-3-5-8-18/h3-5,7-10,17,25H,6,11-16H2,1-2H3
• InChIKey: WZZVGCSJVJUHPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0699625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1701293
• LogD (pH = 7.4): 4.188468
• Log P: 4.188707
• 摩尔折射率: 104.3828 cm^3
• 极化性: 39.279743 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: 3.51
• LOG S: -4.67
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6