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

• ChemBase编号: 490424
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c2nnc(N3CCC(C(Cc4ccccc4)O)CC3)cc2)n(ccn1)C
• Canonical SMILES: OC(C1CCN(CC1)c1ccc(nn1)c1nccn1C)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-25-14-11-22-21(25)18-7-8-20(24-23-18)26-12-9-17(10-13-26)19(27)15-16-5-3-2-4-6-16/h2-8,11,14,17,19,27H,9-10,12-13,15H2,1H3
• InChIKey: FVUCGJMEZYGDGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-{1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.8344755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8437235
• LogD (pH = 7.4): 2.8456683
• Log P: 2.845693
• 摩尔折射率: 118.6677 cm^3
• 极化性: 40.833977 Å^3
• 极化表面积: 67.07 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: 2.07
• LOG S: -3.62
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5