(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(6-methylpyridazin-3-yl)piperidin-3-ol

• ChemBase编号: 834863
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(c2nnc(cc2)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: Cc1ccc(nn1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O3/c1-11-2-5-17(19-18-11)20-7-6-13(14(21)9-20)12-3-4-15-16(8-12)23-10-22-15/h2-5,8,13-14,21H,6-7,9-10H2,1H3/t13-,14+/m0/s1
• InChIKey: VIBYPURPCGFUBJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(6-methylpyridazin-3-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(6-methylpyridazin-3-yl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(6-methylpyridazin-3-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.454591
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4749842
• LogD (pH = 7.4): 1.5067277
• Log P: 1.5071478
• 摩尔折射率: 86.935 cm^3
• 极化性: 32.54512 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.49
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 2