1-(4-methylpyrimidine-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 646306
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: Cc1ncncc1C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-13-15(11-19-12-20-13)16(22)21-9-7-18(8-10-21,17(23)24)25-14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3,(H,23,24)
• InChIKey: KZAPOEIHALPIDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpyrimidine-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-methylpyrimidine-5-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(4-methylpyrimidin-5-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1905823
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4568768
• LogD (pH = 7.4): -2.611133
• Log P: 0.8374397
• 摩尔折射率: 90.2942 cm^3
• 极化性: 34.29886 Å^3
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.15
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 4