1-(6-methylpyridazin-3-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase编号: 639862
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(c2nnc(cc2)C)CCC(C(=O)O)(CC1)CCCc1ccccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)(CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H25N3O2/c1-16-9-10-18(22-21-16)23-14-12-20(13-15-23,19(24)25)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10H,5,8,11-15H2,1H3,(H,24,25)
• InChIKey: LVRJGJWHCIKCKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridazin-3-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-methylpyridazin-3-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• 别名: 1-(6-methylpyridazin-3-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.6167674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.354319
• LogD (pH = 7.4): 0.67267007
• Log P: 2.9454477
• 摩尔折射率: 99.8789 cm^3
• 极化性: 37.32069 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.03
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6