1-(3-chloropyridin-2-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylic acid

• ChemBase编号: 711579
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N1(c2ncccc2Cl)CCC(C(=O)O)(CC1)CCOc1ccccc1
• Canonical SMILES: Clc1cccnc1N1CCC(CC1)(CCOc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21ClN2O3/c20-16-7-4-11-21-17(16)22-12-8-19(9-13-22,18(23)24)10-14-25-15-5-2-1-3-6-15/h1-7,11H,8-10,12-14H2,(H,23,24)
• InChIKey: JDRIWPPZWJIRRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloropyridin-2-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-chloropyridin-2-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylic acid
• 别名: 1-(3-chloropyridin-2-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.013823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5943804
• LogD (pH = 7.4): 0.959696
• Log P: 3.078593
• 摩尔折射率: 97.1205 cm^3
• 极化性: 37.263634 Å^3
• 极化表面积: 62.66 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: 4.14
• LOG S: -4.97
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6