1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 848322
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)COC)CCC1)CC=C(C)C
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C18H27N3O3/c1-14(2)5-7-18(17(22)23)6-4-8-21(13-18)11-15-9-19-16(12-24-3)20-10-15/h5,9-10H,4,6-8,11-13H2,1-3H3,(H,22,23)
• InChIKey: YFIMFKTWVNFBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1182356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6790491
• LogD (pH = 7.4): -0.6974811
• Log P: -0.6786249
• 摩尔折射率: 94.2733 cm^3
• 极化性: 36.080193 Å^3
• 极化表面积: 75.55 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: 1.76
• LOG S: -5.2
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7