1-(5-chloropyridin-2-yl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 831753
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: C1(C(=O)O)(Cc2cc(OC)ccc2)CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: COc1cccc(c1)CC1(CCN(CC1)c1ccc(cn1)Cl)C(=O)O
• InChI: InChI=1S/C19H21ClN2O3/c1-25-16-4-2-3-14(11-16)12-19(18(23)24)7-9-22(10-8-19)17-6-5-15(20)13-21-17/h2-6,11,13H,7-10,12H2,1H3,(H,23,24)
• InChIKey: BDWYCDNXHRSMFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• 别名: 1-(5-chloropyridin-2-yl)-4-(3-methoxybenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9199488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6651123
• LogD (pH = 7.4): 1.0128156
• Log P: 3.3376644
• 摩尔折射率: 97.4901 cm^3
• 极化性: 37.245075 Å^3
• 极化表面积: 62.66 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: 3.88
• LOG S: -4.75
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5