4-[(4-chlorophenyl)methyl]-1-[6-(propan-2-yl)pyridazin-3-yl]piperidine-4-carboxylic acid

• ChemBase编号: 721057
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: C1(C(=O)O)(Cc2ccc(Cl)cc2)CCN(c2nnc(cc2)C(C)C)CC1
• Canonical SMILES: Clc1ccc(cc1)CC1(CCN(CC1)c1ccc(nn1)C(C)C)C(=O)O
• InChI: InChI=1S/C20H24ClN3O2/c1-14(2)17-7-8-18(23-22-17)24-11-9-20(10-12-24,19(25)26)13-15-3-5-16(21)6-4-15/h3-8,14H,9-13H2,1-2H3,(H,25,26)
• InChIKey: APHNQVPCAVRDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methyl]-1-[6-(propan-2-yl)pyridazin-3-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(4-chlorophenyl)methyl]-1-(6-isopropylpyridazin-3-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-chlorobenzyl)-1-(6-isopropylpyridazin-3-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3549366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0780044
• LogD (pH = 7.4): 1.4715616
• Log P: 3.9540536
• 摩尔折射率: 104.6831 cm^3
• 极化性: 39.271946 Å^3
• 极化表面积: 66.32 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: 3.8
• LOG S: -4.78
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5