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

• ChemBase编号: 655643
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: C1(C(=O)O)(CN(c2ncc(cc2)Cl)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCCN(C1)c1ccc(cn1)Cl)C(=O)O
• InChI: InChI=1S/C19H21ClN2O3/c1-25-16-5-2-4-14(10-16)11-19(18(23)24)8-3-9-22(13-19)17-7-6-15(20)12-21-17/h2,4-7,10,12H,3,8-9,11,13H2,1H3,(H,23,24)
• InChIKey: XLVPWMQRDIAJGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8993697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8054035
• LogD (pH = 7.4): 1.1584089
• Log P: 3.490229
• 摩尔折射率: 97.3361 cm^3
• 极化性: 37.24506 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: 3.9
• LOG S: -4.77
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5