1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 524881
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(c2nnc(cc2)C)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)c1ccc(nn1)C)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-14-7-8-18(20-19-14)21-11-9-16(10-12-21)17(22)13-15-5-3-2-4-6-15/h2-8,16-17,22H,9-13H2,1H3
• InChIKey: SFAMDNODPYQGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.8344755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4274135
• LogD (pH = 7.4): 2.460794
• Log P: 2.4612367
• 摩尔折射率: 90.6781 cm^3
• 极化性: 33.747456 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.38
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4