1-(3-{[(6-phenylpyridazin-3-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol

• ChemBase编号: 527985
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(c2c(CNc3nnc(c4ccccc4)cc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNc1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c27-18-9-5-13-26(15-18)21-17(8-4-12-22-21)14-23-20-11-10-19(24-25-20)16-6-2-1-3-7-16/h1-4,6-8,10-12,18,27H,5,9,13-15H2,(H,23,25)
• InChIKey: UQSMHPLFUCQMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(6-phenylpyridazin-3-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol
• IUPAC传统名: 1-(3-{[(6-phenylpyridazin-3-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol
• 别名: 1-(3-{[(6-phenylpyridazin-3-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.868903
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1732914
• LogD (pH = 7.4): 2.8377476
• Log P: 2.8608794
• 摩尔折射率: 109.7372 cm^3
• 极化性: 41.41863 Å^3
• 极化表面积: 74.17 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: 2
• Log P: 1.55
• LOG S: -3.16
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 5