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

• ChemBase编号: 553932
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)c1ncccc1C(=O)N)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-13-4-2-5-14(12-13)26-19(18(24)25)7-10-22(11-8-19)17-15(16(20)23)6-3-9-21-17/h2-6,9,12H,7-8,10-11H2,1H3,(H2,20,23)(H,24,25)
• InChIKey: ZXRHAVMQYZIQIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4861743
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.28931454
• LogD (pH = 7.4): -1.1028359
• Log P: 0.7495375
• 摩尔折射率: 96.8714 cm^3
• 极化性: 36.311848 Å^3
• 极化表面积: 105.75 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.32
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 5