3-(2-methoxyethyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxylic acid

• ChemBase编号: 769199
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(C(=O)O)(CN(c2nnc(cc2)c2ccccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)c1ccc(nn1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-25-13-11-19(18(23)24)10-5-12-22(14-19)17-9-8-16(20-21-17)15-6-3-2-4-7-15/h2-4,6-9H,5,10-14H2,1H3,(H,23,24)
• InChIKey: YGPKYLDFGAQLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2848973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5267715
• LogD (pH = 7.4): -0.15033795
• Log P: 2.5123217
• 摩尔折射率: 97.2805 cm^3
• 极化性: 37.675674 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.8
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6