3-phenyl-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]propan-1-ol

• ChemBase编号: 835793
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N1CCC(CC1)C(CCc1ccccc1)O)c1nnccc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cccnn1)CCc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c23-18(9-8-15-5-2-1-3-6-15)16-10-13-22(14-11-16)19(24)17-7-4-12-20-21-17/h1-7,12,16,18,23H,8-11,13-14H2
• InChIKey: FYDQJAPQANYMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]propan-1-ol
• IUPAC传统名: 3-phenyl-1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]propan-1-ol
• 别名: 3-phenyl-1-[1-(3-pyridazinylcarbonyl)-4-piperidinyl]-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.755775
• LogD (pH = 7.4): 1.7557765
• Log P: 1.7557766
• 摩尔折射率: 94.4453 cm^3
• 极化性: 35.525547 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.11
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5