1-{2-[(5-ethylpyrimidin-2-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid

• ChemBase编号: 606695
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(ncc(cn1)CC)OC(CN1CCC(C(=O)O)CC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncc(cn1)CC)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C18H27N3O3/c1-3-5-6-16(24-18-19-11-14(4-2)12-20-18)13-21-9-7-15(8-10-21)17(22)23/h3,11-12,15-16H,1,4-10,13H2,2H3,(H,22,23)
• InChIKey: BELMXDBAVHYPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(5-ethylpyrimidin-2-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[(5-ethylpyrimidin-2-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid
• 别名: 1-{2-[(5-ethylpyrimidin-2-yl)oxy]hex-5-en-1-yl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5310519
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4111294
• LogD (pH = 7.4): 0.40695387
• Log P: 0.4135351
• 摩尔折射率: 93.3636 cm^3
• 极化性: 36.003807 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -6.46
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 9