1-(3-carbamoyl-6-methylpyridin-2-yl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 825206
• 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)ccc(n1)C)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: Cc1ccc(c(n1)N1CCC(CC1)(Oc1ccccc1)C(=O)O)C(=O)N
• InChI: InChI=1S/C19H21N3O4/c1-13-7-8-15(16(20)23)17(21-13)22-11-9-19(10-12-22,18(24)25)26-14-5-3-2-4-6-14/h2-8H,9-12H2,1H3,(H2,20,23)(H,24,25)
• InChIKey: ZCKORSNFKJWKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-carbamoyl-6-methylpyridin-2-yl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-carbamoyl-6-methylpyridin-2-yl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[3-(aminocarbonyl)-6-methylpyridin-2-yl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4980946
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.32270193
• LogD (pH = 7.4): -1.4112785
• Log P: -0.2346753
• 摩尔折射率: 96.4217 cm^3
• 极化性: 36.312355 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