4-(2-methoxyphenoxy)-1-[3-(methylcarbamoyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 660789
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c1(c(C(=O)NC)cccn1)N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)(Oc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C20H23N3O5/c1-21-18(24)14-6-5-11-22-17(14)23-12-9-20(10-13-23,19(25)26)28-16-8-4-3-7-15(16)27-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: CZNUMHYZBIYUPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-[3-(methylcarbamoyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-[3-(methylcarbamoyl)pyridin-2-yl]piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-{3-[(methylamino)carbonyl]pyridin-2-yl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.242379
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.2760241
• LogD (pH = 7.4): -1.600059
• Log P: 0.21225238
• 摩尔折射率: 103.1901 cm^3
• 极化性: 38.929295 Å^3
• 极化表面积: 100.99 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: 6
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.09
• 极化表面积: 100.99 Å^2
• 可自由旋转的化学键: 6