3-(cyclopropylmethyl)-1-(5-methoxypyrimidin-2-yl)piperidine-3-carboxylic acid

• ChemBase编号: 666542
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: C1(C(=O)O)(CN(c2ncc(cn2)OC)CCC1)CC1CC1
• Canonical SMILES: COc1cnc(nc1)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C15H21N3O3/c1-21-12-8-16-14(17-9-12)18-6-2-5-15(10-18,13(19)20)7-11-3-4-11/h8-9,11H,2-7,10H2,1H3,(H,19,20)
• InChIKey: SZWLWOGDFHZGQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(5-methoxypyrimidin-2-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(5-methoxypyrimidin-2-yl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(5-methoxy-2-pyrimidinyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7452135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3646604
• LogD (pH = 7.4): -1.1340755
• Log P: 1.9575416
• 摩尔折射率: 78.2374 cm^3
• 极化性: 29.71704 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 3.0
• LOG S: -3.49
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5