1-(3-carbamoylpyridin-2-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 855069
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1ncccc1C(=O)N)C(=O)O
• InChI: InChI=1S/C19H21N3O5/c1-26-14-6-2-3-7-15(14)27-19(18(24)25)8-11-22(12-9-19)17-13(16(20)23)5-4-10-21-17/h2-7,10H,8-9,11-12H2,1H3,(H2,20,23)(H,24,25)
• InChIKey: DBHDZNKTIQSYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-carbamoylpyridin-2-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-carbamoylpyridin-2-yl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[3-(aminocarbonyl)pyridin-2-yl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3012068
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.47224465
• LogD (pH = 7.4): -1.8120121
• Log P: 0.006677768
• 摩尔折射率: 98.2934 cm^3
• 极化性: 37.0983 Å^3
• 极化表面积: 114.98 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: 1.16
• LOG S: -2.9
• 极化表面积: 114.98 Å^2
• 可自由旋转的化学键: 6