4-(4-chlorophenoxy)-1-(3-methylpyridine-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 719683
• 分子式: C19H19ClN2O4
• 平均质量: 374.81816
• 单一同位素质量: 374.10333478
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccc(Cl)cc1)c1ncccc1C
• Canonical SMILES: Clc1ccc(cc1)OC1(CCN(CC1)C(=O)c1ncccc1C)C(=O)O
• InChI: InChI=1S/C19H19ClN2O4/c1-13-3-2-10-21-16(13)17(23)22-11-8-19(9-12-22,18(24)25)26-15-6-4-14(20)5-7-15/h2-7,10H,8-9,11-12H2,1H3,(H,24,25)
• InChIKey: DEQKTFVFTQZHKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-1-(3-methylpyridine-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-chlorophenoxy)-1-(3-methylpyridine-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(4-chlorophenoxy)-1-[(3-methylpyridin-2-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4153013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8302642
• LogD (pH = 7.4): -0.48697424
• Log P: 2.756929
• 摩尔折射率: 96.3555 cm^3
• 极化性: 37.06649 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.62
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4