2-{2-[3-(3-methoxypropyl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 518515
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-26-11-3-5-14-4-2-10-23(13-14)19-21-9-7-16(22-19)17-12-15(18(24)25)6-8-20-17/h6-9,12,14H,2-5,10-11,13H2,1H3,(H,24,25)
• InChIKey: JHIRBRASBRXLEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(3-methoxypropyl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[3-(3-methoxypropyl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[3-(3-methoxypropyl)piperidin-1-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.647188
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0986016
• LogD (pH = 7.4): -0.340888
• Log P: 2.7196994
• 摩尔折射率: 99.0839 cm^3
• 极化性: 38.60345 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7