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

• ChemBase编号: 648563
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: n1c(nccc1OC)OC(CN1CCC(C(=O)O)CC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(n1)OC)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C17H25N3O4/c1-3-4-5-14(24-17-18-9-6-15(19-17)23-2)12-20-10-7-13(8-11-20)16(21)22/h3,6,9,13-14H,1,4-5,7-8,10-12H2,2H3,(H,21,22)
• InChIKey: CXVVHBPNYKURPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5094929
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.109713994
• LogD (pH = 7.4): -0.11611762
• Log P: -0.1074892
• 摩尔折射率: 90.4981 cm^3
• 极化性: 34.94391 Å^3
• 极化表面积: 84.78 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: 7
• 质子供体: 1
• Log P: 3.09
• LOG S: -6.36
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 9