1-[6-(methoxymethyl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 701834
• 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(c2cc(ncn2)COC)CCC1)CC=C
• Canonical SMILES: COCc1ncnc(c1)N1CCCC(C1)(CC=C)C(=O)O
• InChI: InChI=1S/C15H21N3O3/c1-3-5-15(14(19)20)6-4-7-18(10-15)13-8-12(9-21-2)16-11-17-13/h3,8,11H,1,4-7,9-10H2,2H3,(H,19,20)
• InChIKey: VOQCLHMRWAXQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(methoxymethyl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[6-(methoxymethyl)pyrimidin-4-yl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[6-(methoxymethyl)-4-pyrimidinyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5529873
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3552168
• LogD (pH = 7.4): -1.187273
• Log P: 1.3759218
• 摩尔折射率: 80.4843 cm^3
• 极化性: 30.190672 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.79
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6